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release 2.0.0
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Jiri Novak committed Nov 25, 2019
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7 changes: 6 additions & 1 deletion CycloBranch.sln
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Microsoft Visual Studio Solution File, Format Version 12.00
# Visual Studio 2012
# Visual Studio 15
VisualStudioVersion = 15.0.28307.757
MinimumVisualStudioVersion = 10.0.40219.1
Project("{8BC9CEB8-8B4A-11D0-8D11-00A0C91BC942}") = "CycloBranch", "CycloBranch\CycloBranch.vcxproj", "{B12702AD-ABFB-343A-A199-8E24837244A3}"
EndProject
Global
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GlobalSection(SolutionProperties) = preSolution
HideSolutionNode = FALSE
EndGlobalSection
GlobalSection(ExtensibilityGlobals) = postSolution
SolutionGuid = {A238D77E-2373-47EE-B2CF-D69807854B8B}
EndGlobalSection
EndGlobal
38 changes: 19 additions & 19 deletions CycloBranch/BrickDatabases/20_amino_acids.txt
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Phenylalanine Phe C9H9NO 147.0684140000 CSID: 969
Alanine Ala C3H5NO 71.0371110000 CSID: 582
Leucine/Isoleucine Leu/Ile C6H11NO 113.0840700000 CSID: 834/CSID: 769
Proline Pro C5H7NO 97.0527670000 CSID: 594
Valine Val C5H9NO 99.0684140000 CSID: 1148
Arginine Arg C6H12N4O 156.1011140000 CSID: 227
Asparagine Asn C4H6N2O2 114.0429320000 CSID: 231
Aspartic acid Asp C4H5NO3 115.0269410000 CSID: 411
Cysteine Cys C3H5NOS 103.0091800000 CSID: 574
Glutamine Gln C5H8N2O2 128.0584350000 CSID: 718
Glutamic acid Glu C5H7NO3 129.0424290000 CSID: 591
Glycine Gly C2H3NO 57.0214630000 CSID: 730
Histidine His C6H7N3O 137.0589080000 CSID: 752
Lysine Lys C6H12N2O 128.0949650000 CSID: 843
Methionine Met C5H9NOS 131.0404910000 CSID: 853
Serine Ser C3H5NO2 87.0320300000 CSID: 597
Threonine Thr C4H7NO2 101.0476780000 CSID: 200
Tryptophan Trp C11H10N2O 186.0793090000 CSID: 1116
Tyrosine Tyr C9H9NO2 163.0633330000 CSID: 1121
Phenylalanine Phe C9H9NO 147.0684140000 CSID: 969
Alanine Ala C3H5NO 71.0371140000 CSID: 582
Leucine/Isoleucine Leu/Ile C6H11NO 113.0840640000 CSID: 834/CSID: 769
Proline Pro C5H7NO 97.0527640000 CSID: 594
Valine Val C5H9NO 99.0684140000 CSID: 1148
Arginine Arg C6H12N4O 156.1011110000 CSID: 227
Asparagine Asn C4H6N2O2 114.0429270000 CSID: 231
Aspartic acid Asp C4H5NO3 115.0269430000 CSID: 411
Cysteine Cys C3H5NOS 103.0091840000 CSID: 574
Glutamine Gln C5H8N2O2 128.0585780000 CSID: 718
Glutamic acid Glu C5H7NO3 129.0425930000 CSID: 591
Glycine Gly C2H3NO 57.0214640000 CSID: 730
Histidine His C6H7N3O 137.0589120000 CSID: 752
Lysine Lys C6H12N2O 128.0949630000 CSID: 843
Methionine Met C5H9NOS 131.0404850000 CSID: 853
Serine Ser C3H5NO2 87.0320280000 CSID: 597
Threonine Thr C4H7NO2 101.0476780000 CSID: 200
Tryptophan Trp C11H10N2O 186.0793130000 CSID: 1116
Tyrosine Tyr C9H9NO2 163.0633290000 CSID: 1121
19 changes: 19 additions & 0 deletions CycloBranch/BrickDatabases/20_amino_acids_nl.txt
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@@ -0,0 +1,19 @@
Phenylalanine Phe C9H9NO 147.0684140000 CSID: 969
Alanine Ala C3H5NO 71.0371140000 CSID: 582
Leucine/Isoleucine Leu/Ile C6H11NO 113.0840640000 CSID: 834/CSID: 769
Proline Pro C5H7NO 97.0527640000 CSID: 594
Valine Val C5H9NO 99.0684140000 CSID: 1148
Arginine Arg C6H12N4O 156.1011110000 CH2N2 CSID: 227
Asparagine Asn C4H6N2O2 114.0429270000 NH3;CONH CSID: 231
Aspartic acid Asp C4H5NO3 115.0269430000 H2O;CO2 CSID: 411
Cysteine Cys C3H5NOS 103.0091840000 H2S CSID: 574
Glutamine Gln C5H8N2O2 128.0585780000 NH3;CONH CSID: 718
Glutamic acid Glu C5H7NO3 129.0425930000 H2O;CO2 CSID: 591
Glycine Gly C2H3NO 57.0214640000 CSID: 730
Histidine His C6H7N3O 137.0589120000 CSID: 752
Lysine Lys C6H12N2O 128.0949630000 CSID: 843
Methionine Met C5H9NOS 131.0404850000 CSID: 853
Serine Ser C3H5NO2 87.0320280000 H2O;CH2O CSID: 597
Threonine Thr C4H7NO2 101.0476780000 H2O;CH2CH2O CSID: 200
Tryptophan Trp C11H10N2O 186.0793130000 CSID: 1116
Tyrosine Tyr C9H9NO2 163.0633290000 H2O CSID: 1121
574 changes: 287 additions & 287 deletions CycloBranch/BrickDatabases/db287_v1.txt

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574 changes: 287 additions & 287 deletions CycloBranch/BrickDatabases/db287_v2.txt

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574 changes: 287 additions & 287 deletions CycloBranch/BrickDatabases/db287_v3.txt

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582 changes: 291 additions & 291 deletions CycloBranch/BrickDatabases/db291.txt

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66 changes: 33 additions & 33 deletions CycloBranch/BrickDatabases/db33_v1.txt
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@@ -1,33 +1,33 @@
3-hydroxy-4-methyloctanoic acid C8:0-Me(4)-OH(3) C9H16O2 156.1150300000 CSID: 17247549
DL-Phenylalanine Phe C9H9NO 147.0684140000 CSID: 969
DL-Alanine/beta-Alanine/Sarcosine Ala/bAla/Sar C3H5NO 71.0371110000 CSID: 582/CSID: 234/CSID: 1057
Leucine/Isoleucine/N-Methyl-L-valine Leu/Ile/NMe-Val C6H11NO 113.0840700000 CSID: 834/CSID: 769/CSID: 392093
D-Leucic acid (2-hydroxy-4-methylpentanoic acid) C5:0-Me(4)-OH(2) C6H10O2 114.0680790000 CSID: 83753
3-Methylproline/Pipecolic acid Me-Pro/Pip C6H9NO 111.0684140000 CSID: 10610754/CSID: 826
N-Methyl-L-alanine/ABU/2-Methylalanine NMe-Ala/Abu/Aib C4H7NO 85.0527670000 CSID: 4450824/CSID: 6405/CSID: 5891
DL-Ornithine Orn C5H10N2O 114.0793090000 CSID: 380
DL-Proline Pro C5H7NO 97.0527670000 CSID: 594
N-Acetylisoleucine N-Ac-Ile C8H13NO2 155.0946290000 CSID: 270615
MeBmt MeBmt C10H17NO2 183.1259250000 CSID: 9944222
N-methylleucine Me-Leu C7H13NO 127.0997100000 CSID: 493595
DL-Valine/Isovaline Val/Ival C5H9NO 99.0684140000 CSID: 1148/CSID: 85483
DL-Arginine/L-(+)-Arginine Arg/L-Arg C6H12N4O 156.1011140000 CSID: 227/CSID: 6082
DL-Asparagine Asn C4H6N2O2 114.0429320000 CSID: 231
DL-Aspartic acid Asp C4H5NO3 115.0269410000 CSID: 411
DL-Cysteine Cys C3H5NOS 103.0091800000 CSID: 574
DL-Glutamine Gln C5H8N2O2 128.0584350000 CSID: 718
DL-Glutamic acid Glu C5H7NO3 129.0424290000 CSID: 591
Glycine Gly C2H3NO 57.0214630000 CSID: 730
DL-Histidine His C6H7N3O 137.0589080000 CSID: 752
DL-Lysine Lys C6H12N2O 128.0949650000 CSID: 843
Methionine Met C5H9NOS 131.0404910000 CSID: 853
DL-Serine Ser C3H5NO2 87.0320300000 CSID: 597
Threonine Thr C4H7NO2 101.0476780000 CSID: 200
DL-Tryptophan Trp C11H10N2O 186.0793090000 CSID: 1116
Tyrosine Tyr C9H9NO2 163.0633330000 CSID: 1121
Lactic acid Lac C3H4O2 72.0211280000 CSID: 592
2-hydroxyisovaleric acid Hiv C5H8O2 100.0524310000 CSID: 90190
3-hydroxy-13-methyltetradecanoic acid C14:0-Me(13)-OH(3) C15H28O2 240.2089170000 CSID: 9218624
N6-formyl-HydroxyOrnithine Fo-OH-Orn C6H10N2O3 158.0691470000 C(C(=O)O)(CCCN(C=O)O)N in CSID: 3294
pyoverdin A chromophore derivate ChrPder C13H11N3O3 257.080048 C1=C(C(=CC2=C1N3C(C(=C2)N)=NC(CC3)C(O)=O)O)O in CSID: 0
Succinic acid Suc C4H4O3 100.016045 CSID: 7634
3-hydroxy-4-methyloctanoic acid C8:0-Me(4)-OH(3) C9H16O2 156.1150300000 CSID: 17247549
DL-Phenylalanine Phe C9H9NO 147.0684140000 CSID: 969
DL-Alanine/beta-Alanine/Sarcosine Ala/bAla/Sar C3H5NO 71.0371140000 CSID: 582/CSID: 234/CSID: 1057
Leucine/Isoleucine/N-Methyl-L-valine Leu/Ile/NMe-Val C6H11NO 113.0840640000 CSID: 834/CSID: 769/CSID: 392093
D-Leucic acid (2-hydroxy-4-methylpentanoic acid) C5:0-Me(4)-OH(2) C6H10O2 114.0680800000 CSID: 83753
3-Methylproline/Pipecolic acid Me-Pro/Pip C6H9NO 111.0684140000 CSID: 10610754/CSID: 826
N-Methyl-L-alanine/ABU/2-Methylalanine NMe-Ala/Abu/Aib C4H7NO 85.0527640000 CSID: 4450824/CSID: 6405/CSID: 5891
DL-Ornithine Orn C5H10N2O 114.0793130000 CSID: 380
DL-Proline Pro C5H7NO 97.0527640000 CSID: 594
N-Acetylisoleucine N-Ac-Ile C8H13NO2 155.0946290000 CSID: 270615
MeBmt MeBmt C10H17NO2 183.1259290000 CSID: 9944222
N-methylleucine Me-Leu C7H13NO 127.0997140000 CSID: 493595
DL-Valine/Isovaline Val/Ival C5H9NO 99.0684140000 CSID: 1148/CSID: 85483
DL-Arginine/L-(+)-Arginine Arg/L-Arg C6H12N4O 156.1011110000 CSID: 227/CSID: 6082
DL-Asparagine Asn C4H6N2O2 114.0429270000 CSID: 231
DL-Aspartic acid Asp C4H5NO3 115.0269430000 CSID: 411
DL-Cysteine Cys C3H5NOS 103.0091840000 CSID: 574
DL-Glutamine Gln C5H8N2O2 128.0585780000 CSID: 718
DL-Glutamic acid Glu C5H7NO3 129.0425930000 CSID: 591
Glycine Gly C2H3NO 57.0214640000 CSID: 730
DL-Histidine His C6H7N3O 137.0589120000 CSID: 752
DL-Lysine Lys C6H12N2O 128.0949630000 CSID: 843
Methionine Met C5H9NOS 131.0404850000 CSID: 853
DL-Serine Ser C3H5NO2 87.0320280000 CSID: 597
Threonine Thr C4H7NO2 101.0476780000 CSID: 200
DL-Tryptophan Trp C11H10N2O 186.0793130000 CSID: 1116
Tyrosine Tyr C9H9NO2 163.0633290000 CSID: 1121
Lactic acid Lac C3H4O2 72.0211290000 CSID: 592
2-hydroxyisovaleric acid Hiv C5H8O2 100.0524300000 CSID: 90190
3-hydroxy-13-methyltetradecanoic acid C14:0-Me(13)-OH(3) C15H28O2 240.2089300000 CSID: 9218624
N6-formyl-HydroxyOrnithine Fo-OH-Orn C6H10N2O3 158.0691420000 C(C(=O)O)(CCCN(C=O)O)N in CSID: 3294
pyoverdin A chromophore derivate ChrPder C13H11N3O3 257.0800410000 C1=C(C(=CC2=C1N3C(C(=C2)N)=NC(CC3)C(O)=O)O)O in CSID: 0
Succinic acid Suc C4H4O3 100.0160440000 CSID: 7634
66 changes: 33 additions & 33 deletions CycloBranch/BrickDatabases/db33_v2.txt
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@@ -1,33 +1,33 @@
Glycine Gly C2H3NO 57.0214637236 CSID: 730
DL-Alanine/D-Alanine/beta-Alanine/N-Methyl-Glycine Ala/D-Ala/bAla/NMe-Gly C3H5NO 71.0371137878 CSID: 582/CSID: 64234/CSID: 234/CSID: 1057
Lactic acid/D-lactic acid Lac/D-Lac C3H4O2 72.0211293726 CSID: 592/CSID: 55423
N-Methyl-L-alanine/N-methyl-beta-alanine/alpha-aminobutyric acid/D-alpha-aminobutyric acid/2-Methylalanine/methyl alaninate NMe-Ala/NMe-bAla/Abu/D-Abu/Aib/D-3OMe-Ala C4H7NO 85.0527638520 CSID: 4450824/CSID: 68396/PDB: ABA/PDB: DBB/CSID: 5891/CSID: 99878
DL-Serine/D-Serine/isoserine Ser/D-Ser/Iser C3H5NO2 87.0320284099 CSID: 597/CSID: 64231/CSID: 10793
DL-Proline/D-Proline/2-methylamino-2-dehydrobutyric acid/norcoronamic acid Pro/D-Pro/2Dh-Mabu/norCMA C5H7NO 97.0527638520 CSID: 594/CSID: 8640/CSID: 16743754/CSID: 28708240
DL-Valine/D-Valine/Isovaline/D-Isovaline/Norvaline/D-Norvaline/2-methyl-3-aminobutanoic acid/N-dimethyl-Alanine/3-amino-pentanoic acid Val/D-Val/Ival/D-Ival/Nva/D-Nva/Mab/NdMe-Ala/C5:0-NH2(3) C5H9NO 99.0684139162 CSID: 1148/CSID: 64635/CSID: 85483/PDB: DIV/CSID: 801/CSID: 388660/CSID: 471786/CSID: 9962964/CSID: 11271826
Succinic acid Suc C4H4O3 100.0160439947 CSID: 7634
2-hydroxyisovaleric acid/D-2-hydroxyisovalerate Hiv/D-Hiv C5H8O2 100.0524295010 CSID: 90190/CID: 5289545
Threonine/D-Threonine/allo-Threonine/D-allo-Threonine/Homoserine/D-Homoserine/N-Methyl-Serine/N-Methyl-D-Serine/4-amino-3-hydroxybutyric acid Thr/D-Thr/aThr/D-aThr/Hse/D-Hse/NMe-Ser/D-NMe-Ser/OH-4Abu C4H7NO2 101.0476784741 PDB: THR/PDB: DTH/PDB: ALO/CSID: 81824/CSID: 758/CSID: 2006329/CSID: 481791/PDB: DSE/CSID: 2064
DL-Cysteine Cys C3H5NOS 103.0091844778 CSID: 574
3-Methylproline/4-Methylproline/homoproline/D-homoproline/coronamic acid 3Me-Pro/4Me-Pro/Hpr/D-Hpr/CMA C6H9NO 111.0684139162 CSID: 10610754/CSID: 312597/CSID: 826/CSID: 643442/CSID: 117751
Leucine/D-Leucine/Isoleucine/D-Isoleucine/allo-Isoleucine/D-allo-Isoleucine/N-Methyl-L-valine/D-N-Methylvaline/3-Methylvaline/D-tert-Leu/2-methyl-3-aminopentanoic acid/D-N-methyl-norvaline Leu/D-Leu/Ile/D-Ile/aIle/D-aIle/NMe-Val/D-NMe-Val/t-Leu/D-t-Leu/Map/D-NMe-Nva C6H11NO 113.0840639804 CSID: 834/CSID: 388617/CSID: 769/CSID: 69017/CSID: 89698/CSID: 85019/CSID: 4225/CSID: 4225/CSID: 270637/CID: 6950340/CSID: 11643060/CSID: 10652938
DL-Asparagine/D-Asparagine/N1-formyl-2.3-Diaminopropionic acid Asn/D-Asn/NFo-Dpr C4H6N2O2 114.0429274472 PDB: ASN/PDB: DSG/C(C(CN)NC=O)(=O)O in CSID: 8873525
D-Leucic acid (2-hydroxy-4-methylpentanoic acid)/(R)-Leucic acid/3-hydroxyhexanoic acid/2-hydroxy-3-methyl-pentanoic acid/D-2-hydroxy-3-methyl-pentanoic acid C5:0-Me(4)-OH(2)/4Me-D-Hva/C6:0-OH(3)/Hmp/D-Hmp C6H10O2 114.0680795652 CSID: 83753/CSID: 388986/CSID: 133518/CSID: 144317/CSID: 144317
DL-Ornithine/D-Ornithine Orn/D-Orn C5H10N2O 114.0793129535 CSID: 380/CSID: 64236
DL-Aspartic acid/D-Aspartic acid/N-formyl-isoserine Asp/D-Asp/NFo-Iser C4H5NO3 115.0269430320 CSID: 411/CSID: 75697/C(C(C(=O)O)O)NC=O in CSID: 8503913
N-Methyl-Leucine/D-N-methyl-Leucine/N-Methyl-Isoleucine/N-methyl-alloIsoleucine/D-N-methyl-alloIsoleucine/beta-methylisoleucine/homoisoleucine/alpha-ethylnorvaline/Dolavaline/2-methyl-3-aminohexadecanoic acid NMe-Leu/D-NMe-Leu/NMe-Ile/NMe-aIle/D-NMe-aIle/bMe-Ile/Hil/Et-Nva/Dov/C6:0-Me(2)-NH2(3) C7H13NO 127.0997140446 CSID: 493595/CSID: 493595/CSID: 487199/CCC(C)C(C(=O)O)NC in: NOR00428/CCC(C)C(C(=O)O)NC in: NOR00428/CSID: 19951406/CSID: 454232/CSID: 452678/CSID: 10731564/CSID: 21378848
DL-Glutamine/D-Glutamine/N-methylasparagine/beta-methyl-asparagine/D-N2-methyl-asparagine/N1-acetyl-2.3-Diaminopropionic acid Gln/D-Gln/NMe-Asn/bMe-Asn/D-N2Me-Asn/NAc-Dpr C5H8N2O2 128.0585775114 PDB: GLN/PDB: DGN/CSID: 311563/CSID: 2284493/CSID: 288387/C(C(CN)NC(C)=O)(=O)O in CSID: 8570696
DL-Lysine/D-Lysine/beta lysine/N-Hydroxy-histamine Lys/D-Lys/bLys/N-OH-Hta C6H12N2O 128.0949630177 CSID: 843/CSID: 51793/PDB: KBE/C1(CCCN1)CCNO in CSID: 4589228
DL-Glutamic acid/D-Glutamic Acid/beta-methyl-aspartic acid/D-beta-methyl-aspartic acid/beta-methoxy-aspartic acid/O-acetyl-Serine Glu/D-Glu/bMe-Asp/D-bMe-Asp/bOMe-Asp/Ac-Ser C5H7NO3 129.0425930962 CSID: 591/PDB: DGL/PDB: 2AS/PDB: ACB/CSID: 92764/CSID: 184
Methionine/N.S-dimethylcysteine Met/diMe-Cys C5H9NOS 131.0404846062 CSID: 853/CSID: 4450935
DL-Histidine His C6H7N3O 137.0589118624 CSID: 752
DL-Phenylalanine/D-Phenylalanine/beta-phenylalanine/D-beta-phenylalanine/N-methyl-phenylglycine Phe/D-Phe/bPhe/D-bPhe/NMe-Ph-Gly C9H9NO 147.0684139162 CSID: 969/CSID: 64639/CSID: 62403/CSID: 598357/CSID: 198596
N-Acetylisoleucine/N-acetyl-Leucine/O-desmethyldolaproine NAc-Ile/NAc-Leu/dDap C8H13NO2 155.0946286667 CSID: 270615/CSID: 1918/C(C1CCCN1)(C(C(=O)O)C)O in CSID: 9938808
DL-Arginine/D-Arginine/L-(+)-Arginine Arg/D-Arg/L-Arg C6H12N4O 156.1011110281 PDB: ARG/PDB: DAR/CSID: 6082
3-hydroxy-4-methyloctanoic acid/3-hydroxy-nonanoic acid/3-hydroxy-isononanoic acid/3-hydroxy-6-methyloctanoic acid C8:0-Me(4)-OH(3)/C9:0-OH(3)/iC9:0-OH(3)/aC9:0-OH(3) C9H16O2 156.1150297578 CSID: 17247549/CSID: 33630/CID: 22472006/CSID: 10361823
N6-formyl-HydroxyOrnithine/D-formyl-hydroxyOrnithine Fo-OH-Orn/D-Fo-OH-Orn C6H10N2O3 158.0691421977 PDB: FHO/PDB: FH7
Tyrosine/D-Tyrosine/beta-tyrosine/Phenylserine/N-methyl-HydroxyPhenylGlycine Tyr/D-Tyr/bTyr/Ph-Ser/NMe-Hpg C9H9NO2 163.0633285383 CSID: 1121/CSID: 64252/CSID: 389285/CSID: 84951/CID: 15118056
N-methyl-butenylthreonine/2-amino-8-oxo-decanoic acid NMe-Bmt/C10:0-NH2(2)-oxo(8) C10H17NO2 183.1259287951 CSID: 9944222/CSID: 16281719
DL-Tryptophan/D-Tryptophan Trp/D-Trp C11H10N2O 186.0793129535 CSID: 1116/CSID: 8707
3-hydroxy-13-methyltetradecanoic acid/3-hydroxy-pentadecanoic acid/3-hydroxy-isopentadecanoic acid/3-hydroxy-12-methyl-tetradecanoic acid C14:0-Me(13)-OH(3)/C15:0-OH(3)/iC15:0-OH(3)/aC15:0-OH(3) C15H28O2 240.2089301430 CSID: 9218624/CSID: 158374/CSID: 9218624/C(CC(CCCCCCCCC(CC)C)O)(O)=O in: NOR00211
pyoverdin Pa A chromophore ChrPaA C13H11N3O3 257.0800412350 C1=C(C(=CC2=C1N3C(C(=C2)N)=NC(CC3)C(O)=O)O)O in CSID: 0
Glycine Gly C2H3NO 57.0214640000 CSID: 730
DL-Alanine/D-Alanine/beta-Alanine/N-Methyl-Glycine Ala/D-Ala/bAla/NMe-Gly C3H5NO 71.0371140000 CSID: 582/CSID: 64234/CSID: 234/CSID: 1057
Lactic acid/D-lactic acid Lac/D-Lac C3H4O2 72.0211290000 CSID: 592/CSID: 55423
N-Methyl-L-alanine/N-methyl-beta-alanine/alpha-aminobutyric acid/D-alpha-aminobutyric acid/2-Methylalanine/methyl alaninate NMe-Ala/NMe-bAla/Abu/D-Abu/Aib/D-3OMe-Ala C4H7NO 85.0527640000 CSID: 4450824/CSID: 68396/PDB: ABA/PDB: DBB/CSID: 5891/CSID: 99878
DL-Serine/D-Serine/isoserine Ser/D-Ser/Iser C3H5NO2 87.0320280000 CSID: 597/CSID: 64231/CSID: 10793
DL-Proline/D-Proline/2-methylamino-2-dehydrobutyric acid/norcoronamic acid Pro/D-Pro/2Dh-Mabu/norCMA C5H7NO 97.0527640000 CSID: 594/CSID: 8640/CSID: 16743754/CSID: 28708240
DL-Valine/D-Valine/Isovaline/D-Isovaline/Norvaline/D-Norvaline/2-methyl-3-aminobutanoic acid/N-dimethyl-Alanine/3-amino-pentanoic acid Val/D-Val/Ival/D-Ival/Nva/D-Nva/Mab/NdMe-Ala/C5:0-NH2(3) C5H9NO 99.0684140000 CSID: 1148/CSID: 64635/CSID: 85483/PDB: DIV/CSID: 801/CSID: 388660/CSID: 471786/CSID: 9962964/CSID: 11271826
Succinic acid Suc C4H4O3 100.0160440000 CSID: 7634
2-hydroxyisovaleric acid/D-2-hydroxyisovalerate Hiv/D-Hiv C5H8O2 100.0524300000 CSID: 90190/CID: 5289545
Threonine/D-Threonine/allo-Threonine/D-allo-Threonine/Homoserine/D-Homoserine/N-Methyl-Serine/N-Methyl-D-Serine/4-amino-3-hydroxybutyric acid Thr/D-Thr/aThr/D-aThr/Hse/D-Hse/NMe-Ser/D-NMe-Ser/OH-4Abu C4H7NO2 101.0476780000 PDB: THR/PDB: DTH/PDB: ALO/CSID: 81824/CSID: 758/CSID: 2006329/CSID: 481791/PDB: DSE/CSID: 2064
DL-Cysteine Cys C3H5NOS 103.0091840000 CSID: 574
3-Methylproline/4-Methylproline/homoproline/D-homoproline/coronamic acid 3Me-Pro/4Me-Pro/Hpr/D-Hpr/CMA C6H9NO 111.0684140000 CSID: 10610754/CSID: 312597/CSID: 826/CSID: 643442/CSID: 117751
Leucine/D-Leucine/Isoleucine/D-Isoleucine/allo-Isoleucine/D-allo-Isoleucine/N-Methyl-L-valine/D-N-Methylvaline/3-Methylvaline/D-tert-Leu/2-methyl-3-aminopentanoic acid/D-N-methyl-norvaline Leu/D-Leu/Ile/D-Ile/aIle/D-aIle/NMe-Val/D-NMe-Val/t-Leu/D-t-Leu/Map/D-NMe-Nva C6H11NO 113.0840640000 CSID: 834/CSID: 388617/CSID: 769/CSID: 69017/CSID: 89698/CSID: 85019/CSID: 4225/CSID: 4225/CSID: 270637/CID: 6950340/CSID: 11643060/CSID: 10652938
DL-Asparagine/D-Asparagine/N1-formyl-2.3-Diaminopropionic acid Asn/D-Asn/NFo-Dpr C4H6N2O2 114.0429270000 PDB: ASN/PDB: DSG/C(C(CN)NC=O)(=O)O in CSID: 8873525
D-Leucic acid (2-hydroxy-4-methylpentanoic acid)/(R)-Leucic acid/3-hydroxyhexanoic acid/2-hydroxy-3-methyl-pentanoic acid/D-2-hydroxy-3-methyl-pentanoic acid C5:0-Me(4)-OH(2)/4Me-D-Hva/C6:0-OH(3)/Hmp/D-Hmp C6H10O2 114.0680800000 CSID: 83753/CSID: 388986/CSID: 133518/CSID: 144317/CSID: 144317
DL-Ornithine/D-Ornithine Orn/D-Orn C5H10N2O 114.0793130000 CSID: 380/CSID: 64236
DL-Aspartic acid/D-Aspartic acid/N-formyl-isoserine Asp/D-Asp/NFo-Iser C4H5NO3 115.0269430000 CSID: 411/CSID: 75697/C(C(C(=O)O)O)NC=O in CSID: 8503913
N-Methyl-Leucine/D-N-methyl-Leucine/N-Methyl-Isoleucine/N-methyl-alloIsoleucine/D-N-methyl-alloIsoleucine/beta-methylisoleucine/homoisoleucine/alpha-ethylnorvaline/Dolavaline/2-methyl-3-aminohexadecanoic acid NMe-Leu/D-NMe-Leu/NMe-Ile/NMe-aIle/D-NMe-aIle/bMe-Ile/Hil/Et-Nva/Dov/C6:0-Me(2)-NH2(3) C7H13NO 127.0997140000 CSID: 493595/CSID: 493595/CSID: 487199/CCC(C)C(C(=O)O)NC in: NOR00428/CCC(C)C(C(=O)O)NC in: NOR00428/CSID: 19951406/CSID: 454232/CSID: 452678/CSID: 10731564/CSID: 21378848
DL-Glutamine/D-Glutamine/N-methylasparagine/beta-methyl-asparagine/D-N2-methyl-asparagine/N1-acetyl-2.3-Diaminopropionic acid Gln/D-Gln/NMe-Asn/bMe-Asn/D-N2Me-Asn/NAc-Dpr C5H8N2O2 128.0585780000 PDB: GLN/PDB: DGN/CSID: 311563/CSID: 2284493/CSID: 288387/C(C(CN)NC(C)=O)(=O)O in CSID: 8570696
DL-Lysine/D-Lysine/beta lysine/N-Hydroxy-histamine Lys/D-Lys/bLys/N-OH-Hta C6H12N2O 128.0949630000 CSID: 843/CSID: 51793/PDB: KBE/C1(CCCN1)CCNO in CSID: 4589228
DL-Glutamic acid/D-Glutamic Acid/beta-methyl-aspartic acid/D-beta-methyl-aspartic acid/beta-methoxy-aspartic acid/O-acetyl-Serine Glu/D-Glu/bMe-Asp/D-bMe-Asp/bOMe-Asp/Ac-Ser C5H7NO3 129.0425930000 CSID: 591/PDB: DGL/PDB: 2AS/PDB: ACB/CSID: 92764/CSID: 184
Methionine/N.S-dimethylcysteine Met/diMe-Cys C5H9NOS 131.0404850000 CSID: 853/CSID: 4450935
DL-Histidine His C6H7N3O 137.0589120000 CSID: 752
DL-Phenylalanine/D-Phenylalanine/beta-phenylalanine/D-beta-phenylalanine/N-methyl-phenylglycine Phe/D-Phe/bPhe/D-bPhe/NMe-Ph-Gly C9H9NO 147.0684140000 CSID: 969/CSID: 64639/CSID: 62403/CSID: 598357/CSID: 198596
N-Acetylisoleucine/N-acetyl-Leucine/O-desmethyldolaproine NAc-Ile/NAc-Leu/dDap C8H13NO2 155.0946290000 CSID: 270615/CSID: 1918/C(C1CCCN1)(C(C(=O)O)C)O in CSID: 9938808
DL-Arginine/D-Arginine/L-(+)-Arginine Arg/D-Arg/L-Arg C6H12N4O 156.1011110000 PDB: ARG/PDB: DAR/CSID: 6082
3-hydroxy-4-methyloctanoic acid/3-hydroxy-nonanoic acid/3-hydroxy-isononanoic acid/3-hydroxy-6-methyloctanoic acid C8:0-Me(4)-OH(3)/C9:0-OH(3)/iC9:0-OH(3)/aC9:0-OH(3) C9H16O2 156.1150300000 CSID: 17247549/CSID: 33630/CID: 22472006/CSID: 10361823
N6-formyl-HydroxyOrnithine/D-formyl-hydroxyOrnithine Fo-OH-Orn/D-Fo-OH-Orn C6H10N2O3 158.0691420000 PDB: FHO/PDB: FH7
Tyrosine/D-Tyrosine/beta-tyrosine/Phenylserine/N-methyl-HydroxyPhenylGlycine Tyr/D-Tyr/bTyr/Ph-Ser/NMe-Hpg C9H9NO2 163.0633290000 CSID: 1121/CSID: 64252/CSID: 389285/CSID: 84951/CID: 15118056
N-methyl-butenylthreonine/2-amino-8-oxo-decanoic acid NMe-Bmt/C10:0-NH2(2)-oxo(8) C10H17NO2 183.1259290000 CSID: 9944222/CSID: 16281719
DL-Tryptophan/D-Tryptophan Trp/D-Trp C11H10N2O 186.0793130000 CSID: 1116/CSID: 8707
3-hydroxy-13-methyltetradecanoic acid/3-hydroxy-pentadecanoic acid/3-hydroxy-isopentadecanoic acid/3-hydroxy-12-methyl-tetradecanoic acid C14:0-Me(13)-OH(3)/C15:0-OH(3)/iC15:0-OH(3)/aC15:0-OH(3) C15H28O2 240.2089300000 CSID: 9218624/CSID: 158374/CSID: 9218624/C(CC(CCCCCCCCC(CC)C)O)(O)=O in: NOR00211
pyoverdin Pa A chromophore ChrPaA C13H11N3O3 257.0800410000 C1=C(C(=CC2=C1N3C(C(=C2)N)=NC(CC3)C(O)=O)O)O in CSID: 0
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