 | | SXR | | Name: | N~3~-{(2S)-4-[(dihydroxyphosphanyl)oxy]-2-hydroxy-3,3-dimethylbutanoyl}-N-{2-[(3-oxo-5-phenylpentyl)sulfanyl]ethyl}-beta-alaninamide | | Formula: | C22 H35 N2 O7 P S | | SMILES: | O=C(NCCC(=O)NCCSCCC(=O)CCc1ccccc1)C(O)C(C)(C)COP(O)O | | InChi: | InChI=1S/C22H35N2O7PS/c1-22(2,16-31-32(29)30)20(27)21(28)24-12-10-19(26)23-13-15-33-14-11-18(25)9-8-17-6-4-3-5-7-17/h3-7,20,27,29-30H,8-16H2,1-2H3,(H,23,26)(H,24,28)/t20-/m1/s1 | | Definition date: | 2014-10-16 | | Last modified: | 2024-09-27 | | Release date: | 2015-10-21 | | Identifier: | N~3~-{(2S)-4-[(dihydroxyphosphanyl)oxy]-2-hydroxy-3,3-dimethylbutanoyl}-N-{2-[(3-oxo-5-phenylpentyl)sulfanyl]ethyl}-beta-alaninamide |
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 | | X6E | | Name: | 2-ethyl-D-norvaline | | Formula: | C7 H15 N O2 | | SMILES: | CCCC(N)(CC)C(=O)O | | InChi: | InChI=1S/C7H15NO2/c1-3-5-7(8,4-2)6(9)10/h3-5,8H2,1-2H3,(H,9,10)/t7-/m1/s1 | | Definition date: | 2023-06-02 | | Last modified: | 2024-09-27 | | Release date: | 2023-08-16 | | Identifier: | 2-ethyl-D-norvaline |
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 | | TR8 | | Name: | (1-{[(10-tert-butyl-15,15-dimethyl-3,9,12-trioxo-6,7,9,10,11,12,14,15,16,17,18,19,23,23a-tetradecahydro-1H,5H-2,23:5,8-dimethano-4,13,2,8,11-benzodioxatriazacyclohenicosin-7(3H)-yl)carbonyl]amino}-3-hydroxypropyl)(trihydroxy)borate(1-) | | Formula: | C32 H52 B N4 O10 | | SMILES: | O=C(NC([B-](O)(O)O)CCO)C3N2C(=O)C(NC(=O)OCC(C)(C)CCCCC1=CC=CC4C1CN(C(=O)OC(C2)C3)C4)C(C)(C)C | | InChi: | InChI=1S/C32H52BN4O10/c1-31(2,3)26-28(40)37-17-22(15-24(37)27(39)34-25(12-14-38)33(43,44)45)47-30(42)36-16-21-11-8-10-20(23(21)18-36)9-6-7-13-32(4,5)19-46-29(41)35-26/h8,10-11,21-26,38,43-45H,6-7,9,12-19H2,1-5H3,(H,34,39)(H,35,41)/q-1 | | Definition date: | 2010-08-02 | | Last modified: | 2024-09-27 | | Identifier: | (1-{[(10-tert-butyl-15,15-dimethyl-3,9,12-trioxo-6,7,9,10,11,12,14,15,16,17,18,19,23,23a-tetradecahydro-1H,5H-2,23:5,8-dimethano-4,13,2,8,11-benzodioxatriazacyclohenicosin-7(3H)-yl)carbonyl]amino}-3-hydroxypropyl)(trihydroxy)borate(1-) |
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 | | TR9 | | Name: | (5S)-2,5-dihydroxy-3-methylcyclohex-2-ene-1,4-dione | | Formula: | C7 H8 O4 | | SMILES: | O=C1C(O)=C(C(=O)C(O)C1)C | | InChi: | InChI=1S/C7H8O4/c1-3-6(10)4(8)2-5(9)7(3)11/h4,8,11H,2H2,1H3/t4-/m0/s1 | | Definition date: | 2011-02-17 | | Last modified: | 2024-09-27 | | Identifier: | (5S)-2,5-dihydroxy-3-methylcyclohex-2-ene-1,4-dione |
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 | | VSP | | Name: | N-(3-{[4-amino-1-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]methyl}phenyl)ethanesulfonamide | | Formula: | C17 H22 N6 O2 S | | SMILES: | O=S(=O)(Nc1cccc(c1)Cc3nn(c2ncnc(c23)N)C(C)C)CC | | InChi: | InChI=1S/C17H22N6O2S/c1-4-26(24,25)22-13-7-5-6-12(8-13)9-14-15-16(18)19-10-20-17(15)23(21-14)11(2)3/h5-8,10-11,22H,4,9H2,1-3H3,(H2,18,19,20) | | Definition date: | 2011-07-18 | | Last modified: | 2024-09-27 | | Identifier: | N-(3-{[4-amino-1-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]methyl}phenyl)ethanesulfonamide |
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 | | YKD | | Name: | (1S,2S)-2-((S)-2-((((2-(4,4-difluorocyclohexyl)propan-2-yl)oxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((R)-2-oxo-3,4-dihydro-2H-pyrrol-3-yl)propane-1-sulfonic acid | | Formula: | C23 H37 F2 N3 O8 S | | SMILES: | O=C1N=CCC1CC(NC(=O)C(CC(C)C)NC(=O)OC(C)(C)C1CCC(F)(F)CC1)C(O)S(=O)(=O)O | | InChi: | InChI=1S/C23H37F2N3O8S/c1-13(2)11-16(28-21(32)36-22(3,4)15-5-8-23(24,25)9-6-15)19(30)27-17(20(31)37(33,34)35)12-14-7-10-26-18(14)29/h10,13-17,20,31H,5-9,11-12H2,1-4H3,(H,27,30)(H,28,32)(H,33,34,35)/t14-,16-,17-,20-/m0/s1 | | Definition date: | 2021-03-11 | | Last modified: | 2024-09-27 | | Release date: | 2021-03-24 | | Identifier: | (1S,2S)-2-{[N-({[2-(4,4-difluorocyclohexyl)propan-2-yl]oxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3R)-2-oxo-3,4-dihydro-2H-pyrrol-3-yl]propane-1-sulfonic acid |
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 | | UXY | | Name: | (4R)-4-hydroxy-L-lysine | | Formula: | C6 H14 N2 O3 | | SMILES: | NC(C(O)=O)CC(CCN)O | | InChi: | InChI=1S/C6H14N2O3/c7-2-1-4(9)3-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)/t4-,5+/m1/s1 | | Definition date: | 2020-06-04 | | Last modified: | 2024-09-27 | | Release date: | 2020-10-07 | | Identifier: | (4R)-4-hydroxy-L-lysine |
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 | | TCO | | Name: | TERT-BUTYL(1S)-1-CYCLOHEXYL-2-OXOETHYLCARBAMATE | | Formula: | C13 H23 N O3 | | SMILES: | O=C(OC(C)(C)C)NC(C=O)C1CCCCC1 | | InChi: | InChI=1S/C13H23NO3/c1-13(2,3)17-12(16)14-11(9-15)10-7-5-4-6-8-10/h9-11H,4-8H2,1-3H3,(H,14,16)/t11-/m1/s1 | | Definition date: | 2003-08-29 | | Last modified: | 2024-09-27 | | Identifier: | tert-butyl [(1S)-1-cyclohexyl-2-oxoethyl]carbamate |
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 | | SXV | | Name: | N~3~-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-N-{2-[(3-oxobutyl)sulfanyl]ethyl}-beta-alaninamide | | Formula: | C15 H29 N2 O8 P S | | SMILES: | O=C(NCCSCCC(=O)C)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O | | InChi: | InChI=1S/C15H29N2O8PS/c1-11(18)5-8-27-9-7-16-12(19)4-6-17-14(21)13(20)15(2,3)10-25-26(22,23)24/h13,20H,4-10H2,1-3H3,(H,16,19)(H,17,21)(H2,22,23,24)/t13-/m1/s1 | | Definition date: | 2009-04-01 | | Last modified: | 2024-09-27 | | Identifier: | N~3~-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-N-{2-[(3-oxobutyl)sulfanyl]ethyl}-beta-alaninamide |
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 | | YKF | | Name: | methyl 2-formyl-2-[3-methyl-4-(3-phenoxybenzamido)phenyl]hydrazine-1-carboxylate | | Formula: | C23 H21 N3 O5 | | SMILES: | O=C(OC)NN(C=O)c1ccc(NC(=O)c2cc(Oc3ccccc3)ccc2)c(C)c1 | | InChi: | InChI=1S/C23H21N3O5/c1-16-13-18(26(15-27)25-23(29)30-2)11-12-21(16)24-22(28)17-7-6-10-20(14-17)31-19-8-4-3-5-9-19/h3-15H,1-2H3,(H,24,28)(H,25,29) | | Definition date: | 2023-02-09 | | Last modified: | 2024-09-27 | | Release date: | 2024-02-21 | | Identifier: | methyl 2-formyl-2-[3-methyl-4-(3-phenoxybenzamido)phenyl]hydrazine-1-carboxylate |
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 | | TCQ | | Name: | (1S,2R)-N-{(1E)-5-[(2S)-2-amino-2-carboxyethyl]-2-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene}-2-phenylcyclopropanaminium | | Formula: | C18 H19 N2 O4 | | SMILES: | O=C(O)C(N)CC=3C(=O)C=C(O)C(=[NH+]C2CC2c1ccccc1)C=3 | | InChi: | InChI=1S/C18H18N2O4/c19-13(18(23)24)6-11-7-15(17(22)9-16(11)21)20-14-8-12(14)10-4-2-1-3-5-10/h1-5,7,9,12-14,22H,6,8,19H2,(H,23,24)/p+1/b20-15+/t12-,13+,14+/m1/s1 | | Definition date: | 2004-07-27 | | Last modified: | 2024-09-27 | | Identifier: | (1S,2R)-N-{(1E)-5-[(2S)-2-amino-2-carboxyethyl]-2-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene}-2-phenylcyclopropanaminium |
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 | | ZNT | | Name: | 2'3'-cUA | | Formula: | C19 H23 N7 O14 P2 | | SMILES: | Nc1ncnc2c1ncn2C1OC2COP(=O)(O)OC3C(OC(COP(=O)(O)OC2C1O)C3O)N1C=CC(=O)NC1=O | | InChi: | InChI=1S/C19H23N7O14P2/c20-15-10-16(22-5-21-15)26(6-23-10)17-12(29)13-8(38-17)4-36-42(33,34)40-14-11(28)7(3-35-41(31,32)39-13)37-18(14)25-2-1-9(27)24-19(25)30/h1-2,5-8,11-14,17-18,28-29H,3-4H2,(H,31,32)(H,33,34)(H2,20,21,22)(H,24,27,30)/t7-,8-,11-,12-,13-,14-,17-,18-/m1/s1 | | Synonyms: | 1-[(2R,5R,7R,8R,10S,12aR,14R,15R,15aS,16R)-14-(6-amino-9H-purin-9-yl)-2,10,15,16-tetrahydroxy-2,10-dioxooctahydro-2H,10H,12H-5,8-methano-2lambda~5~,10lambda~5~-furo[3,2-l][1,3,6,9,11,2,10]pentaoxadiphosphacyclotetradecin-7-yl]pyrimidine-2,4(1H,3H)-dione | | Definition date: | 2023-03-17 | | Last modified: | 2024-09-27 | | Release date: | 2023-07-05 | | Identifier: | 1-[(2R,5R,7R,8R,10S,12aR,14R,15R,15aS,16R)-14-(6-amino-9H-purin-9-yl)-2,10,15,16-tetrahydroxy-2,10-dioxooctahydro-2H,10H,12H-5,8-methano-2lambda~5~,10lambda~5~-furo[3,2-l][1,3,6,9,11,2,10]pentaoxadiphosphacyclotetradecin-7-yl]pyrimidine-2,4(1H,3H)-dione |
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 | | TRF | | Name: | N1-FORMYL-TRYPTOPHAN | | Formula: | C12 H12 N2 O3 | | SMILES: | O=C(O)C(N)Cc2c1ccccc1n(c2)C=O | | InChi: | InChI=1S/C12H12N2O3/c13-10(12(16)17)5-8-6-14(7-15)11-4-2-1-3-9(8)11/h1-4,6-7,10H,5,13H2,(H,16,17)/t10-/m0/s1 | | Definition date: | 1999-07-08 | | Last modified: | 2024-09-27 | | Identifier: | 1-formyl-L-tryptophan |
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 | | U67 | | Name: | 4-methylpentan-1-amine | | Formula: | C6 H15 N | | SMILES: | CC(C)CCCN | | InChi: | InChI=1S/C6H15N/c1-6(2)4-3-5-7/h6H,3-5,7H2,1-2H3 | | Definition date: | 2020-04-27 | | Last modified: | 2024-09-27 | | Release date: | 2020-09-02 | | Identifier: | 4-methylpentan-1-amine |
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 | | Y2W | | Name: | [(1~{S},2~{R},3~{R},4~{S},6~{R})-6-azanyl-2,3,4-tris(oxidanyl)cyclohexyl]methanesulfonic acid | | Formula: | C7 H15 N O6 S | | SMILES: | N[CH]1C[CH](O)[CH](O)[CH](O)[CH]1C[S](O)(=O)=O | | InChi: | InChI=1S/C7H15NO6S/c8-4-1-5(9)7(11)6(10)3(4)2-15(12,13)14/h3-7,9-11H,1-2,8H2,(H,12,13,14)/t3-,4+,5-,6+,7+/m0/s1 | | Definition date: | 2023-11-16 | | Last modified: | 2024-09-27 | | Release date: | 2024-05-08 | | Identifier: | [(1~{S},2~{R},3~{R},4~{S},6~{R})-6-azanyl-2,3,4-tris(oxidanyl)cyclohexyl]methanesulfonic acid |
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 | | UJR | | Name: | (2~{R})-2-azanyl-3-(5-iodanylpyrimidin-2-yl)sulfanyl-propanal | | Formula: | C7 H8 I N3 O S | | SMILES: | N[CH](CSc1ncc(I)cn1)C=O | | InChi: | InChI=1S/C7H8IN3OS/c8-5-1-10-7(11-2-5)13-4-6(9)3-12/h1-3,6H,4,9H2/t6-/m1/s1 | | Synonyms: | arylated cysteine | | Definition date: | 2023-02-06 | | Last modified: | 2024-09-27 | | Release date: | 2023-12-13 | | Identifier: | (2~{R})-2-azanyl-3-(5-iodanylpyrimidin-2-yl)sulfanyl-propanal |
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 | | S4L | | Name: | (1S,2S)-2-({N-[(benzyloxy)carbonyl]-3-cyclohexyl-L-alanyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid | | Formula: | C24 H35 N3 O8 S | | SMILES: | O=C(OCc1ccccc1)NC(CC1CCCCC1)C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O | | InChi: | InChI=1S/C24H35N3O8S/c28-21-18(11-12-25-21)14-20(23(30)36(32,33)34)26-22(29)19(13-16-7-3-1-4-8-16)27-24(31)35-15-17-9-5-2-6-10-17/h2,5-6,9-10,16,18-20,23,30H,1,3-4,7-8,11-15H2,(H,25,28)(H,26,29)(H,27,31)(H,32,33,34)/t18-,19-,20-,23-/m0/s1 | | Definition date: | 2022-01-19 | | Last modified: | 2024-09-27 | | Release date: | 2022-05-04 | | Identifier: | (1S,2S)-2-({N-[(benzyloxy)carbonyl]-3-cyclohexyl-L-alanyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid |
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 | | SY2 | | Name: | N-{[(1S)-2-methyl-1-{[(5S,8S)-5-(1-methylethyl)-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]carbamoyl}propyl]carbamoyl}-L-valine | | Formula: | C24 H41 N5 O6 | | SMILES: | O=C(O)C(NC(=O)NC(C(=O)NC1C(=O)NC(C=CC(=O)NCCCC1)C(C)C)C(C)C)C(C)C | | InChi: | InChI=1S/C24H41N5O6/c1-13(2)16-10-11-18(30)25-12-8-7-9-17(21(31)26-16)27-22(32)19(14(3)4)28-24(35)29-20(15(5)6)23(33)34/h10-11,13-17,19-20H,7-9,12H2,1-6H3,(H,25,30)(H,26,31)(H,27,32)(H,33,34)(H2,28,29,35)/t16-,17+,19+,20+/m1/s1 | | Synonyms: | Syringolin B | | Definition date: | 2009-03-30 | | Last modified: | 2024-09-27 | | Identifier: | N-{[(1S)-2-methyl-1-{[(3E,5S,8S)-5-(1-methylethyl)-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]carbamoyl}propyl]carbamoyl}-L-valine |
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 | | X6O | | Name: | (1R,2S,5S)-N-{(2S,3R)-4-(azetidin-1-yl)-3-hydroxy-4-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide | | Formula: | C28 H42 F3 N5 O6 | | SMILES: | CC1(C)C2C(C(=O)NC(CC3CCCNC3=O)C(O)C(=O)N3CCC3)N(CC21)C(=O)C(NC(=O)C(F)(F)F)C(C)(C)C | | InChi: | InChI=1S/C28H42F3N5O6/c1-26(2,3)20(34-25(42)28(29,30)31)24(41)36-13-15-17(27(15,4)5)18(36)22(39)33-16(12-14-8-6-9-32-21(14)38)19(37)23(40)35-10-7-11-35/h14-20,37H,6-13H2,1-5H3,(H,32,38)(H,33,39)(H,34,42)/t14-,15-,16-,17-,18-,19+,20+/m0/s1 | | Definition date: | 2022-11-02 | | Last modified: | 2024-09-27 | | Release date: | 2023-10-11 | | Identifier: | (1R,2S,5S)-N-{(2S,3R)-4-(azetidin-1-yl)-3-hydroxy-4-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide |
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 | | Y2Y | | Name: | (3S,4R)-3-amino-4-hydroxyheptanedioic acid | | Formula: | C7 H13 N O5 | | SMILES: | NC(CC(O)=O)C(CCC(=O)O)O | | InChi: | InChI=1S/C7H13NO5/c8-4(3-7(12)13)5(9)1-2-6(10)11/h4-5,9H,1-3,8H2,(H,10,11)(H,12,13)/t4-,5+/m0/s1 | | Definition date: | 2020-06-02 | | Last modified: | 2024-09-27 | | Release date: | 2021-06-02 | | Identifier: | (3S,4R)-3-amino-4-hydroxyheptanedioic acid |
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 | | VSZ | | Name: | Cystargolide A (bound) | | Formula: | C18 H32 N2 O6 | | SMILES: | CC[CH](C)[CH](NC(=O)[CH](NC(=O)[CH](O)[CH](C=O)C(C)C)C(C)C)C(O)=O | | InChi: | InChI=1S/C18H32N2O6/c1-7-11(6)14(18(25)26)20-16(23)13(10(4)5)19-17(24)15(22)12(8-21)9(2)3/h8-15,22H,7H2,1-6H3,(H,19,24)(H,20,23)(H,25,26)/t11-,12-,13-,14-,15+/m0/s1 | | Synonyms: | (2S,3S)-2-[[(2S)-2-[[(2R,3S)-3-methanoyl-4-methyl-2-oxidanyl-pentanoyl]amino]-3-methyl-butanoyl]amino]-3-methyl-pentanoic acid | | Definition date: | 2023-03-31 | | Last modified: | 2024-09-27 | | Release date: | 2023-12-06 | | Identifier: | (2~{S},3~{S})-2-[[(2~{S})-2-[[(2~{R},3~{S})-3-methanoyl-4-methyl-2-oxidanyl-pentanoyl]amino]-3-methyl-butanoyl]amino]-3-methyl-pentanoic acid |
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 | | ZNY | | Name: | (4R)-4-ethoxy-L-proline | | Formula: | C7 H13 N O3 | | SMILES: | CCOC1CC(NC1)C(=O)O | | InChi: | InChI=1S/C7H13NO3/c1-2-11-5-3-6(7(9)10)8-4-5/h5-6,8H,2-4H2,1H3,(H,9,10)/t5-,6+/m1/s1 | | Definition date: | 2021-05-12 | | Last modified: | 2024-09-27 | | Release date: | 2022-03-02 | | Identifier: | (4R)-4-ethoxy-L-proline |
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 | | U6A | | Name: | N-carboxy-L-threonine | | Formula: | C5 H9 N O5 | | SMILES: | C(NC(C(C)O)C(=O)O)(O)=O | | InChi: | InChI=1S/C5H9NO5/c1-2(7)3(4(8)9)6-5(10)11/h2-3,6-7H,1H3,(H,8,9)(H,10,11)/t2-,3+/m1/s1 | | Definition date: | 2020-04-27 | | Last modified: | 2024-09-27 | | Release date: | 2020-09-23 | | Identifier: | N-carboxy-L-threonine |
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 | | YKM | | Name: | (1R,2S)-2-((S)-2-((((S)-1-(4,4-difluorocyclohexyl)ethoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid | | Formula: | C22 H37 F2 N3 O8 S | | SMILES: | CC(C)CC(NC(=O)OC(C)C1CCC(F)(F)CC1)C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O | | InChi: | InChI=1S/C22H37F2N3O8S/c1-12(2)10-16(27-21(31)35-13(3)14-4-7-22(23,24)8-5-14)19(29)26-17(20(30)36(32,33)34)11-15-6-9-25-18(15)28/h12-17,20,30H,4-11H2,1-3H3,(H,25,28)(H,26,29)(H,27,31)(H,32,33,34)/t13-,15-,16-,17-,20+/m0/s1 | | Definition date: | 2021-03-11 | | Last modified: | 2024-09-27 | | Release date: | 2021-03-24 | | Identifier: | (1R,2S)-2-[(N-{[(1S)-1-(4,4-difluorocyclohexyl)ethoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid |
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 | | UY7 | | Name: | (4S)-4-hydroxy-D-proline | | Formula: | C5 H9 N O3 | | SMILES: | C1C(O)CNC1C(O)=O | | InChi: | InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m0/s1 | | Definition date: | 2020-06-04 | | Last modified: | 2024-09-27 | | Release date: | 2020-12-30 | | Identifier: | (4S)-4-hydroxy-D-proline |
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