 | | OIB | | Name: | hydroxylated gamma-amino valeroyl moiety | | Formula: | C6 H13 N O5 | | SMILES: | CO[CH](CN)[CH](O)[CH](O)C(O)=O | | InChi: | InChI=1S/C6H13NO5/c1-12-3(2-7)4(8)5(9)6(10)11/h3-5,8-9H,2,7H2,1H3,(H,10,11)/t3-,4-,5-/m0/s1 | | Synonyms: | (2~{S},3~{R},4~{S})-5-azanyl-4-methoxy-2,3-bis(oxidanyl)pentanoic acid | | Definition date: | 2022-09-08 | | Last modified: | 2024-09-27 | | Release date: | 2023-08-16 | | Identifier: | (2~{S},3~{R},4~{S})-5-azanyl-4-methoxy-2,3-bis(oxidanyl)pentanoic acid |
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 | | A8J | | Name: | tert-butyl 3-ethanoylbenzoate | | Formula: | C13 H16 O3 | | SMILES: | CC(=O)c1cccc(c1)C(=O)OC(C)(C)C | | InChi: | InChI=1S/C13H16O3/c1-9(14)10-6-5-7-11(8-10)12(15)16-13(2,3)4/h5-8H,1-4H3 | | Synonyms: | 317829-73-5 | | Definition date: | 2023-05-16 | | Last modified: | 2024-09-27 | | Release date: | 2024-05-15 | | Identifier: | ~{tert}-butyl 3-ethanoylbenzoate |
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 | | OIM | | Name: | [(4Z)-2-{(2R,5R)-2-[(1S,2S)-1-amino-2-methylbutyl]-2-hydroxy-5-methyl-2,5-dihydro-1,3-oxazol-4-yl}-4-(4-hydroxybenzylidene)-5-oxo-4,5-dihydro-1H-imidazol-1-yl]acetic acid | | Formula: | C21 H26 N4 O6 | | SMILES: | O=C(O)CN2C(=N/C(=Cc1ccc(O)cc1)C2=O)C3=NC(O)(OC3C)C(N)C(C)CC | | InChi: | InChI=1S/C21H26N4O6/c1-4-11(2)18(22)21(30)24-17(12(3)31-21)19-23-15(20(29)25(19)10-16(27)28)9-13-5-7-14(26)8-6-13/h5-9,11-12,18,26,30H,4,10,22H2,1-3H3,(H,27,28)/b15-9-/t11-,12+,18-,21+/m0/s1 | | Synonyms: | PEPTIDE DERIVED CHROMOPHORE | | Definition date: | 2014-04-30 | | Last modified: | 2024-09-27 | | Release date: | 2014-07-08 | | Identifier: | [(4Z)-2-{(2R,5R)-2-[(1S,2S)-1-amino-2-methylbutyl]-2-hydroxy-5-methyl-2,5-dihydro-1,3-oxazol-4-yl}-4-(4-hydroxybenzylidene)-5-oxo-4,5-dihydro-1H-imidazol-1-yl]acetic acid |
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 | | OIW | | Name: | (2~{S},3~{S},4~{R})-cyclohex-5-ene-1,2,3,4-tetrol | | Formula: | C6 H10 O4 | | SMILES: | O[CH]1C=C[CH](O)[CH](O)[CH]1O | | InChi: | InChI=1S/C6H10O4/c7-3-1-2-4(8)6(10)5(3)9/h1-10H/t3-,4+,5-,6-/m0/s1 | | Synonyms: | D-carbaxylosyl chloride | | Definition date: | 2022-09-08 | | Last modified: | 2024-09-27 | | Release date: | 2024-03-13 | | Identifier: | (1~{S},2~{S},3~{S},4~{R})-cyclohex-5-ene-1,2,3,4-tetrol |
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 | | OJ1 | | Name: | 1-{4-[7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-phenylphthalazin-1-yl]piperazin-1-yl}propan-1-one | | Formula: | C27 H24 Cl F N4 O2 | | SMILES: | CCC(N1CCN(CC1)c2c5c(c(nn2)c3ccccc3)cc(c4c(cccc4F)O)c(Cl)c5)=O | | InChi: | InChI=1S/C27H24ClFN4O2/c1-2-24(35)32-11-13-33(14-12-32)27-19-16-21(28)20(25-22(29)9-6-10-23(25)34)15-18(19)26(30-31-27)17-7-4-3-5-8-17/h3-10,15-16,34H,2,11-14H2,1H3 | | Definition date: | 2019-06-25 | | Last modified: | 2024-09-27 | | Release date: | 2019-12-25 | | Identifier: | 1-{4-[7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-phenylphthalazin-1-yl]piperazin-1-yl}propan-1-one |
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 | | A9C | | Name: | N-{[3-({[(1S,2R)-2-{[(2E)-2-cyano-4,4-dimethylpent-2-enoyl]amino}cyclopentyl]oxy}methyl)phenyl]methyl}-4-[(4-methylpiperazin-1-yl)methyl]benzamide | | Formula: | C34 H45 N5 O3 | | SMILES: | C1CN(C)CCN1Cc2ccc(cc2)C(=O)NCc3cc(ccc3)COC4CCCC4NC(=O)C(=CC(C)(C)C)C#N | | InChi: | InChI=1S/C34H45N5O3/c1-34(2,3)20-29(21-35)33(41)37-30-9-6-10-31(30)42-24-27-8-5-7-26(19-27)22-36-32(40)28-13-11-25(12-14-28)23-39-17-15-38(4)16-18-39/h5,7-8,11-14,19-20,30-31H,6,9-10,15-18,22-24H2,1-4H3,(H,36,40)(H,37,41)/t30-,31+/m1/s1 | | Definition date: | 2018-10-24 | | Last modified: | 2024-09-27 | | Release date: | 2019-10-16 | | Identifier: | N-{[3-({[(1S,2R)-2-{[(2E)-2-cyano-4,4-dimethylpent-2-enoyl]amino}cyclopentyl]oxy}methyl)phenyl]methyl}-4-[(4-methylpiperazin-1-yl)methyl]benzamide |
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 | | OJ6 | | Name: | (1~{S},2~{S},3~{S},4~{R})-cyclohexane-1,2,3,4-tetrol | | Formula: | C6 H12 O4 | | SMILES: | OC1CCC(O)C(O)C1O | | InChi: | InChI=1S/C6H12O4/c7-3-1-2-4(8)6(10)5(3)9/h3-10H,1-2H2/t3-,4+,5-,6-/m0/s1 | | Definition date: | 2022-09-08 | | Last modified: | 2024-09-27 | | Release date: | 2024-03-13 | | Identifier: | (1R,2S,3S,4S)-cyclohexane-1,2,3,4-tetrol |
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 | | OJ8 | | Name: | (S)-[(2S)-6-phenoxy-1,2,3,4-tetrahydronaphthalen-2-yl](5-pyridin-2-yl-1,3-oxazol-2-yl)methanol | | Formula: | C25 H22 N2 O3 | | SMILES: | n5c(c1oc(nc1)C(O)C4Cc3ccc(Oc2ccccc2)cc3CC4)cccc5 | | InChi: | InChI=1S/C25H22N2O3/c28-24(25-27-16-23(30-25)22-8-4-5-13-26-22)19-10-9-18-15-21(12-11-17(18)14-19)29-20-6-2-1-3-7-20/h1-8,11-13,15-16,19,24,28H,9-10,14H2/t19-,24-/m0/s1 | | Definition date: | 2010-08-31 | | Last modified: | 2024-09-27 | | Identifier: | (S)-[(2S)-6-phenoxy-1,2,3,4-tetrahydronaphthalen-2-yl][5-(pyridin-2-yl)-1,3-oxazol-2-yl]methanol |
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 | | A9F | | Name: | N-{[3-({[(1R,2S)-2-{[(2E)-2-cyano-4,4-dimethylpent-2-enoyl]amino}cyclopentyl]oxy}methyl)phenyl]methyl}-4-[(4-methylpiperazin-1-yl)methyl]benzamide | | Formula: | C34 H45 N5 O3 | | SMILES: | C1CN(C)CCN1Cc2ccc(cc2)C(=O)NCc3cc(ccc3)COC4C(CCC4)NC(=O)C(=CC(C)(C)C)C#N | | InChi: | InChI=1S/C34H45N5O3/c1-34(2,3)20-29(21-35)33(41)37-30-9-6-10-31(30)42-24-27-8-5-7-26(19-27)22-36-32(40)28-13-11-25(12-14-28)23-39-17-15-38(4)16-18-39/h5,7-8,11-14,19-20,30-31H,6,9-10,15-18,22-24H2,1-4H3,(H,36,40)(H,37,41)/t30-,31+/m0/s1 | | Definition date: | 2018-10-24 | | Last modified: | 2024-09-27 | | Release date: | 2019-10-16 | | Identifier: | N-{[3-({[(1R,2S)-2-{[(2E)-2-cyano-4,4-dimethylpent-2-enoyl]amino}cyclopentyl]oxy}methyl)phenyl]methyl}-4-[(4-methylpiperazin-1-yl)methyl]benzamide |
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 | | OJK | | Name: | 2-(aminomethyl)-5-chloranyl-benzene-1,4-diol | | Formula: | C7 H8 Cl N O2 | | SMILES: | NCc1cc(O)c(Cl)cc1O | | InChi: | InChI=1S/C7H8ClNO2/c8-5-2-6(10)4(3-9)1-7(5)11/h1-2,10-11H,3,9H2 | | Definition date: | 2021-03-22 | | Last modified: | 2024-09-27 | | Release date: | 2021-03-31 | | Identifier: | 2-(aminomethyl)-5-chloranyl-benzene-1,4-diol |
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 | | OJO | | Name: | 1-{4-[(3-chloro-5-hydroxyphenyl)methyl]piperazin-1-yl}ethan-1-one | | Formula: | C13 H17 Cl N2 O2 | | SMILES: | CC(=O)N1CCN(Cc2cc(Cl)cc(O)c2)CC1 | | InChi: | InChI=1S/C13H17ClN2O2/c1-10(17)16-4-2-15(3-5-16)9-11-6-12(14)8-13(18)7-11/h6-8,18H,2-5,9H2,1H3 | | Definition date: | 2023-08-17 | | Last modified: | 2024-09-27 | | Release date: | 2023-11-08 | | Identifier: | 1-{4-[(3-chloro-5-hydroxyphenyl)methyl]piperazin-1-yl}ethan-1-one |
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 | | OJU | | Name: | 2-[[[5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxyethyl-[3-(2-chloranylethanoylamino)propyl]-dimethyl-azanium | | Formula: | C18 H33 Cl N5 O12 P2 | | SMILES: | C[N+](C)(CCCNC(=O)CCl)CCO[P](O)(=O)O[P](O)(=O)OCC1OC(C(O)C1O)N2C=CC(=NC2=O)N | | InChi: | InChI=1S/C18H32ClN5O12P2/c1-24(2,7-3-5-21-14(25)10-19)8-9-33-37(29,30)36-38(31,32)34-11-12-15(26)16(27)17(35-12)23-6-4-13(20)22-18(23)28/h4,6,12,15-17,26-27H,3,5,7-11H2,1-2H3,(H4-,20,21,22,25,28,29,30,31,32)/p+1 | | Synonyms: | Cytidine-diphosphate with a thiol-reactive chloroacetamide (cross-linker) | | Definition date: | 2022-09-13 | | Last modified: | 2024-09-27 | | Release date: | 2023-04-12 | | Identifier: | 2-[[[5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxyethyl-[3-(2-chloranylethanoylamino)propyl]-dimethyl-azanium |
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 | | A9Z | | Name: | 2'-deoxy-2'-(4-ethyl-1H-1,2,3-triazol-1-yl)adenosine 5'-(dihydrogen phosphate) | | Formula: | C14 H19 N8 O6 P | | SMILES: | O=P(O)(O)OCC4OC(n2cnc1c(ncnc12)N)C(n3nnc(c3)CC)C4O | | InChi: | InChI=1S/C14H19N8O6P/c1-2-7-3-22(20-19-7)10-11(23)8(4-27-29(24,25)26)28-14(10)21-6-18-9-12(15)16-5-17-13(9)21/h3,5-6,8,10-11,14,23H,2,4H2,1H3,(H2,15,16,17)(H2,24,25,26)/t8-,10-,11-,14-/m1/s1 | | Definition date: | 2013-01-16 | | Last modified: | 2024-09-27 | | Release date: | 2013-07-03 | | Identifier: | 2'-deoxy-2'-(4-ethyl-1H-1,2,3-triazol-1-yl)adenosine 5'-(dihydrogen phosphate) |
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 | | OK3 | | Name: | (4~{R})-4-[[4-(aminomethyl)phenyl]carbonylamino]-3,3-bis(oxidanyl)-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(10),6,8-triene-10-carboxylic acid | | Formula: | C17 H18 B N2 O6 | | SMILES: | NCc1ccc(cc1)C(=O)N[CH]2Cc3cccc(C(O)=O)c3O[B-]2(O)O | | InChi: | InChI=1S/C17H18BN2O6/c19-9-10-4-6-11(7-5-10)16(21)20-14-8-12-2-1-3-13(17(22)23)15(12)26-18(14,24)25/h1-7,14,24-25H,8-9,19H2,(H,20,21)(H,22,23)/q-1/t14-/m0/s1 | | Definition date: | 2015-12-08 | | Last modified: | 2024-09-27 | | Release date: | 2016-08-10 | | Identifier: | (4~{R})-4-[[4-(aminomethyl)phenyl]carbonylamino]-3,3-bis(oxidanyl)-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(10),6,8-triene-10-carboxylic acid |
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 | | AA8 | | Name: | Anguinomycin A, bound form | | Formula: | C31 H48 O7 | | SMILES: | O=C(O)CCCC(O)/C=C/C(=CC(C)C/C=C/C(=C/C(C(=O)C(C)C(O)C(C)CC(=CC(=O)O)C)C)C)C | | InChi: | InChI=1S/C31H48O7/c1-20(16-22(3)14-15-27(32)12-9-13-28(33)34)10-8-11-21(2)17-24(5)30(37)26(7)31(38)25(6)18-23(4)19-29(35)36/h8,11,14-17,19-20,24-27,31-32,38H,9-10,12-13,18H2,1-7H3,(H,33,34)(H,35,36)/b11-8+,15-14+,21-17+,22-16-,23-19+/t20-,24-,25+,26-,27-,31-/m1/s1 | | Definition date: | 2012-10-11 | | Last modified: | 2024-09-27 | | Release date: | 2013-01-04 | | Identifier: | (2E,5S,6R,7S,9R,10E,12E,15R,16Z,18E,20R)-6,20-dihydroxy-3,5,7,9,11,15,17-heptamethyl-8-oxotetracosa-2,10,12,16,18-pentaenedioic acid |
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 | | OK9 | | Name: | N-{(1Z)-1-[5-(morpholin-4-yl)thiophen-2-yl]-3-oxoprop-1-en-2-yl}thiophene-2-carboxamide | | Formula: | C16 H16 N2 O3 S2 | | SMILES: | O=CC(NC(=O)c1cccs1)=Cc1ccc(s1)N1CCOCC1 | | InChi: | InChI=1S/C16H16N2O3S2/c19-11-12(17-16(20)14-2-1-9-22-14)10-13-3-4-15(23-13)18-5-7-21-8-6-18/h1-4,9-11H,5-8H2,(H,17,20)/b12-10- | | Definition date: | 2023-08-17 | | Last modified: | 2024-09-27 | | Release date: | 2023-11-08 | | Identifier: | N-{(1Z)-1-[5-(morpholin-4-yl)thiophen-2-yl]-3-oxoprop-1-en-2-yl}thiophene-2-carboxamide |
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 | | AAK | | Name: | ~{tert}-butyl 4-propanoyl-2,3-dihydroquinoxaline-1-carboxylate | | Formula: | C16 H22 N2 O3 | | SMILES: | CCC(=O)N1CCN(C(=O)OC(C)(C)C)c2ccccc12 | | InChi: | InChI=1S/C16H22N2O3/c1-5-14(19)17-10-11-18(15(20)21-16(2,3)4)13-9-7-6-8-12(13)17/h6-9H,5,10-11H2,1-4H3 | | Definition date: | 2017-08-18 | | Last modified: | 2024-09-27 | | Release date: | 2018-03-14 | | Identifier: | ~{tert}-butyl 4-propanoyl-2,3-dihydroquinoxaline-1-carboxylate |
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 | | OL1 | | Name: | 7-phenyl-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptane-1,1-diol | | Formula: | C21 H24 N2 O3 | | SMILES: | n3c(c1oc(nc1)C(O)(O)CCCCCCc2ccccc2)cccc3 | | InChi: | InChI=1S/C21H24N2O3/c24-21(25,14-8-2-1-4-10-17-11-5-3-6-12-17)20-23-16-19(26-20)18-13-7-9-15-22-18/h3,5-7,9,11-13,15-16,24-25H,1-2,4,8,10,14H2 | | Definition date: | 2009-05-19 | | Last modified: | 2024-09-27 | | Identifier: | 7-phenyl-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptane-1,1-diol |
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 | | OLD | | Name: | 3-[2-(4-bromophenyl)-2-oxoethyl]-L-histidine | | Formula: | C14 H14 Br N3 O3 | | SMILES: | O=C(c1ccc(Br)cc1)Cn2c(cnc2)CC(C(=O)O)N | | InChi: | InChI=1S/C14H14BrN3O3/c15-10-3-1-9(2-4-10)13(19)7-18-8-17-6-11(18)5-12(16)14(20)21/h1-4,6,8,12H,5,7,16H2,(H,20,21)/t12-/m0/s1 | | Definition date: | 2009-06-26 | | Last modified: | 2024-09-27 | | Release date: | 2012-10-12 | | Identifier: | 3-[2-(4-bromophenyl)-2-oxoethyl]-L-histidine |
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 | | ABN | | Name: | BENZYLAMINE | | Formula: | C7 H9 N | | SMILES: | NCc1ccccc1 | | InChi: | InChI=1S/C7H9N/c8-6-7-4-2-1-3-5-7/h1-5H,6,8H2 | | Definition date: | 1999-07-08 | | Last modified: | 2024-09-27 | | Identifier: | 1-phenylmethanamine |
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 | | OLX | | Name: | [(3R)-5-ethyl-3-hydroxy-2-oxo-2,3-dihydro-1H-indol-1-yl]acetic acid | | Formula: | C12 H13 N O4 | | SMILES: | O=C(O)CN1c2ccc(cc2C(O)C1=O)CC | | InChi: | InChI=1S/C12H13NO4/c1-2-7-3-4-9-8(5-7)11(16)12(17)13(9)6-10(14)15/h3-5,11,16H,2,6H2,1H3,(H,14,15)/t11-/m1/s1 | | Definition date: | 2023-08-17 | | Last modified: | 2024-09-27 | | Release date: | 2023-11-08 | | Identifier: | [(3R)-5-ethyl-3-hydroxy-2-oxo-2,3-dihydro-1H-indol-1-yl]acetic acid |
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 | | ABU | | Name: | GAMMA-AMINO-BUTANOIC ACID | | Formula: | C4 H9 N O2 | | SMILES: | O=C(O)CCCN | | InChi: | InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7) | | Synonyms: | GAMMA(AMINO)-BUTYRIC ACID | | Definition date: | 1999-07-08 | | Last modified: | 2024-09-27 | | Identifier: | 4-aminobutanoic acid |
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 | | OM0 | | Name: | (1R,2S,3R,4R)-5-bromo-6-(hydroxymethyl)cyclohex-5-ene-1,2,3,4-tetrol | | Formula: | C7 H11 Br O5 | | SMILES: | OC1C(CO)=C(Br)C(O)C(O)C1O | | InChi: | InChI=1S/C7H11BrO5/c8-3-2(1-9)4(10)6(12)7(13)5(3)11/h4-7,9-13H,1H2/t4-,5+,6+,7+/m1/s1 | | Synonyms: | C5a-bromo-valienide | | Definition date: | 2022-05-12 | | Last modified: | 2024-09-27 | | Release date: | 2023-04-05 | | Identifier: | (1R,2S,3R,4R)-5-bromo-6-(hydroxymethyl)cyclohex-5-ene-1,2,3,4-tetrol |
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 | | ABZ | | Name: | 4-[4-AMINO-6-(5-CHLORO-1H-INDOL-4-YLMETHYL)-[1,3,5]TRIAZIN-2-YLAMINO]-BENZONITRILE | | Formula: | C19 H14 Cl N7 | | SMILES: | N#Cc1ccc(cc1)Nc2nc(nc(n2)Cc3c(Cl)ccc4c3ccn4)N | | InChi: | InChI=1S/C19H14ClN7/c20-15-5-6-16-13(7-8-23-16)14(15)9-17-25-18(22)27-19(26-17)24-12-3-1-11(10-21)2-4-12/h1-8,23H,9H2,(H3,22,24,25,26,27) | | Definition date: | 2001-12-07 | | Last modified: | 2024-09-27 | | Identifier: | 4-({4-amino-6-[(5-chloro-1H-indol-4-yl)methyl]-1,3,5-triazin-2-yl}amino)benzonitrile |
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 | | AC5 | | Name: | 1-AMINOCYCLOPENTANECARBOXYLIC ACID | | Formula: | C6 H11 N O2 | | SMILES: | O=C(O)C1(N)CCCC1 | | InChi: | InChI=1S/C6H11NO2/c7-6(5(8)9)3-1-2-4-6/h1-4,7H2,(H,8,9) | | Synonyms: | CYCLO-LEUCINE | | Definition date: | 2004-11-22 | | Last modified: | 2024-09-27 | | Identifier: | 1-aminocyclopentanecarboxylic acid |
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