 | RU8 | Name: | bis(2,2'-bipyridine-kappa~2~N~1~,N~1'~)[2-iodo-N-(1,10-phenanthrolin-5-yl-kappa~2~N~1~,N~10~)acetamide]ruthenium(2+) | Formula: | C34 H26 I N7 O Ru | SMILES: | ICC(=O)Nc1cc7c6c2c1cccn2[Ru+2]%105(n3ccccc3c4ccccn45)(n6ccc7)n8ccccc8c9ccccn9%10 | InChi: | InChI=1S/C14H10IN3O.2C10H8N2.Ru/c15-8-12(19)18-11-7-9-3-1-5-16-13(9)14-10(11)4-2-6-17-14 | Definition date: | 2010-07-20 | Last modified: | 2024-09-27 | Identifier: | bis(2,2'-bipyridine-kappa~2~N~1~,N~1'~)[2-iodo-N-(1,10-phenanthrolin-5-yl-kappa~2~N~1~,N~10~)acetamide]ruthenium(2+) |
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 | QNT | Name: | 3,6-dimethylcatechol cysteine | Formula: | C11 H15 N O4 S | SMILES: | Cc1cc(SC[CH](N)C(O)=O)c(C)c(O)c1O | InChi: | InChI=1S/C11H15NO4S/c1-5-3-8(6(2)10(14)9(5)13)17-4-7(12)11(15)16/h3,7,13-14H,4,12H2,1-2H3,(H,15,16)/t7-/m0/s1 | Definition date: | 2020-07-08 | Last modified: | 2024-09-27 | Release date: | 2020-12-23 | Identifier: | (2~{R})-2-azanyl-3-[2,5-dimethyl-3,4-bis(oxidanyl)phenyl]sulfanyl-propanoic acid |
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 | V1K | Name: | 2-chloranyl-6-methoxy-1-(4-methylphenyl)sulfonyl-benzimidazole | Formula: | C15 H13 Cl N2 O3 S | SMILES: | COc1ccc2nc(Cl)n(c2c1)[S](=O)(=O)c3ccc(C)cc3 | InChi: | InChI=1S/C15H13ClN2O3S/c1-10-3-6-12(7-4-10)22(19,20)18-14-9-11(21-2)5-8-13(14)17-15(18)16/h3-9H,1-2H3 | Definition date: | 2021-04-06 | Last modified: | 2024-09-27 | Release date: | 2021-06-09 | Identifier: | 2-chloranyl-6-methoxy-1-(4-methylphenyl)sulfonyl-benzimidazole |
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 | NDD | Name: | 2,6-DICARBOXYNAPHTHALENE | Formula: | C12 H8 O4 | SMILES: | O=C(O)c1ccc2c(c1)ccc(C(=O)O)c2 | InChi: | InChI=1S/C12H8O4/c13-11(14)9-3-1-7-5-10(12(15)16)4-2-8(7)6-9/h1-6H,(H,13,14)(H,15,16) | Definition date: | 1999-07-08 | Last modified: | 2024-09-27 | Identifier: | naphthalene-2,6-dicarboxylic acid |
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 | VVW | Name: | 1-[4-[(1~{R})-1-[3,5-bis(chloranyl)pyridin-4-yl]ethoxy]-5-cyano-pyridin-2-yl]-3-[6-methanoyl-5-[(4-methyl-2-oxidanylidene-piperazin-1-yl)methyl]-3-(2-morpholin-4-ylethoxy)pyridin-2-yl]urea | Formula: | C32 H35 Cl2 N9 O6 | SMILES: | C[CH](Oc1cc(NC(=O)Nc2nc(C=O)c(CN3CCN(C)CC3=O)cc2OCCN4CCOCC4)ncc1C#N)c5c(Cl)cncc5Cl | InChi: | InChI=1S/C32H35Cl2N9O6/c1-20(30-23(33)15-36-16-24(30)34)49-26-12-28(37-14-22(26)13-35)39-32(46)40-31-27(48-10-7-42-5-8-47-9-6-42)11-21(25(19-44)38-31)17-43-4-3-41(2)18-29(43)45/h11-12,14-16,19-20H,3-10,17-18H2,1-2H3,(H2,37,38,39,40,46)/t20-/m1/s1 | Definition date: | 2023-08-22 | Last modified: | 2024-09-27 | Release date: | 2024-07-31 | Identifier: | 1-[4-[(1~{R})-1-[3,5-bis(chloranyl)pyridin-4-yl]ethoxy]-5-cyano-pyridin-2-yl]-3-[6-methanoyl-5-[(4-methyl-2-oxidanylidene-piperazin-1-yl)methyl]-3-(2-morpholin-4-ylethoxy)pyridin-2-yl]urea |
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 | Z82 | Name: | 4-bromobenzoic acid | Formula: | C7 H5 Br O2 | SMILES: | OC(=O)c1ccc(Br)cc1 | InChi: | InChI=1S/C7H5BrO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10) | Definition date: | 2010-01-26 | Last modified: | 2024-09-27 | Identifier: | 4-bromobenzoic acid |
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 | A1AGR | Name: | (1S,2S)-2-{[N-({[(2S)-1-{[(1R,2S,4R)-bicyclo[2.2.1]hept-5-en-2-yl]methyl}-5-oxopyrrolidin-2-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid | Formula: | C27 H42 N4 O9 S | SMILES: | O=C1NCCC1CC(NC(=O)C(CC(C)C)NC(=O)OCC1CCC(=O)N1CC1CC2CC1C=C2)C(O)S(=O)(=O)O | InChi: | InChI=1S/C27H42N4O9S/c1-15(2)9-21(25(34)29-22(26(35)41(37,38)39)12-18-7-8-28-24(18)33)30-27(36)40-14-20-5-6-23(32)31(20)13-19-11-16-3-4-17(19)10-16/h3-4,15-22,26,35H,5-14H2,1-2H3,(H,28,33)(H,29,34)(H,30,36)(H,37,38,39)/t16-,17+,18+,19-,20+,21+,22+,26+/m1/s1 | Definition date: | 2024-02-29 | Last modified: | 2024-09-27 | Release date: | 2024-07-10 | Identifier: | (1S,2S)-2-{[N-({[(2S)-1-{[(1R,2S,4R)-bicyclo[2.2.1]hept-5-en-2-yl]methyl}-5-oxopyrrolidin-2-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid |
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 | O75 | Name: | N-benzyl-3-(2-cyano-6-propylpyrimidin-4-yl)-N-[2-(dimethylamino)ethyl]-5-(trifluoromethyl)benzamide | Formula: | C27 H28 F3 N5 O | SMILES: | N#Cc3nc(c2cc(C(=O)N(Cc1ccccc1)CCN(C)C)cc(c2)C(F)(F)F)cc(n3)CCC | InChi: | InChI=1S/C27H28F3N5O/c1-4-8-23-16-24(33-25(17-31)32-23)20-13-21(15-22(14-20)27(28,29)30)26(36)35(12-11-34(2)3)18-19-9-6-5-7-10-19/h5-7,9-10,13-16H,4,8,11-12,18H2,1-3H3 | Definition date: | 2010-07-22 | Last modified: | 2024-09-27 | Identifier: | N-benzyl-3-(2-cyano-6-propylpyrimidin-4-yl)-N-[2-(dimethylamino)ethyl]-5-(trifluoromethyl)benzamide |
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 | LCK | Name: | (Z)-N~6~-(2-carboxy-1-methylethylidene)-L-lysine | Formula: | C10 H18 N2 O4 | SMILES: | O=C(O)CC(=N/CCCCC(N)C(=O)O)C | InChi: | InChI=1S/C10H18N2O4/c1-7(6-9(13)14)12-5-3-2-4-8(11)10(15)16/h8H,2-6,11H2,1H3,(H,13,14)(H,15,16)/b12-7-/t8-/m0/s1 | Definition date: | 2008-02-15 | Last modified: | 2024-09-27 | Identifier: | (Z)-N~6~-(2-carboxy-1-methylethylidene)-L-lysine |
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 | RUA | Name: | (4'-METHYL-2,2'BIPYRIDINE)BIS(2,2'-BIPYRIDINE) | Formula: | C32 H56 N6 Ru | SMILES: | N92C(C1N(CCC(C1)C)[Ru]258(N3CCCCC3C4N5CCCC4)N6CCCCC6C7N8CCCC7)CC(=CC9)C | InChi: | InChI=1S/C12H20N2.2C10H18N2.Ru/c1-9-3-5-13-11(7-9)12-8-10(2)4-6-14-12 | Definition date: | 2005-05-26 | Last modified: | 2024-09-27 | Identifier: | [(2R,2'R)-2,2'-bipiperidinato(2-)-kappa~2~N~1~,N~1'~][(2R,2'S)-2,2'-bipiperidinato(2-)-kappa~2~N~1~,N~1'~][(2S)-4-methyl-2-[(2S,4S)-4-methylpiperidin-2-yl-kappaN]-1,2,3,6-tetrahydropyridinato(2-)-kappaN]ruthenium |
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 | XYF | Name: | 5(R)-fluoro-beta-D-xylopyranose | Formula: | C5 H8 F O5 | SMILES: | [O-]C1OC(F)C(O)C(O)C1O | InChi: | InChI=1S/C5H8FO5/c6-4-2(8)1(7)3(9)5(10)11-4/h1-5,7-9H/q-1/t1-,2-,3+,4-,5?/m0/s1 | Synonyms: | 5(R)-fluoro-beta-D-xylose | Definition date: | 2004-10-23 | Last modified: | 2024-09-27 | Identifier: | (2R,3R,4R,5S,6R)-6-fluoro-3,4,5-trihydroxytetrahydro-2H-pyran-2-olate (non-preferred name) |
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 | A1AGU | Name: | (1R,2S)-2-{[N-({[(3S)-1-{[(1R,2R,4R)-bicyclo[2.2.1]hept-5-en-2-yl]methyl}-5-oxopyrrolidin-3-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid | Formula: | C27 H42 N4 O9 S | SMILES: | O=C1NCCC1CC(NC(=O)C(CC(C)C)NC(=O)OCC1CC(=O)N(CC2CC3CC2C=C3)C1)C(O)S(=O)(=O)O | InChi: | InChI=1S/C27H42N4O9S/c1-15(2)7-21(25(34)29-22(26(35)41(37,38)39)11-19-5-6-28-24(19)33)30-27(36)40-14-17-10-23(32)31(12-17)13-20-9-16-3-4-18(20)8-16/h3-4,15-22,26,35H,5-14H2,1-2H3,(H,28,33)(H,29,34)(H,30,36)(H,37,38,39)/t16-,17+,18+,19+,20+,21+,22+,26-/m1/s1 | Definition date: | 2024-02-29 | Last modified: | 2024-09-27 | Release date: | 2024-07-10 | Identifier: | (1R,2S)-2-{[N-({[(3S)-1-{[(1R,2R,4R)-bicyclo[2.2.1]hept-5-en-2-yl]methyl}-5-oxopyrrolidin-3-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid |
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 | KJK | Name: | (3~{R})-3-[2-[4-(2-azanylethylamino)cyclohexyl]ethanoylamino]-2-oxidanyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid | Formula: | C19 H28 B N3 O5 | SMILES: | NCCN[CH]1CC[CH](CC1)CC(=O)N[CH]2Cc3cccc(C(O)=O)c3OB2O | InChi: | InChI=1S/C19H28BN3O5/c21-8-9-22-14-6-4-12(5-7-14)10-17(24)23-16-11-13-2-1-3-15(19(25)26)18(13)28-20(16)27/h1-3,12,14,16,22,27H,4-11,21H2,(H,23,24)(H,25,26)/t12-,14-,16-/m0/s1 | Definition date: | 2019-05-24 | Last modified: | 2024-09-27 | Release date: | 2019-09-11 | Identifier: | (3~{R})-3-[2-[4-(2-azanylethylamino)cyclohexyl]ethanoylamino]-2-oxidanyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid |
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 | A1AGV | Name: | (1S,2S)-2-{[N-({[(3S)-1-{[(1R,2R,4R)-bicyclo[2.2.1]hept-5-en-2-yl]methyl}-5-oxopyrrolidin-3-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid | Formula: | C27 H42 N4 O9 S | SMILES: | O=C1NCCC1CC(NC(=O)C(CC(C)C)NC(=O)OCC1CC(=O)N(CC2CC3CC2C=C3)C1)C(O)S(=O)(=O)O | InChi: | InChI=1S/C27H42N4O9S/c1-15(2)7-21(25(34)29-22(26(35)41(37,38)39)11-19-5-6-28-24(19)33)30-27(36)40-14-17-10-23(32)31(12-17)13-20-9-16-3-4-18(20)8-16/h3-4,15-22,26,35H,5-14H2,1-2H3,(H,28,33)(H,29,34)(H,30,36)(H,37,38,39)/t16-,17+,18+,19+,20+,21+,22+,26+/m1/s1 | Definition date: | 2024-02-29 | Last modified: | 2024-09-27 | Release date: | 2024-07-10 | Identifier: | (1S,2S)-2-{[N-({[(3S)-1-{[(1R,2R,4R)-bicyclo[2.2.1]hept-5-en-2-yl]methyl}-5-oxopyrrolidin-3-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid |
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 | XYG | Name: | [(4Z)-2-[(1Z)-ETHANIMIDOYL]-4-(4-HYDROXYBENZYLIDENE)-5-OXO-4,5-DIHYDRO-1H-IMIDAZOL-1-YL]ACETIC ACID | Formula: | C14 H13 N3 O4 | SMILES: | O=C1C(N=C(C(=[N@H])C)N1CC(=O)O)=Cc2ccc(O)cc2 | InChi: | InChI=1S/C14H13N3O4/c1-8(15)13-16-11(14(21)17(13)7-12(19)20)6-9-2-4-10(18)5-3-9/h2-6,15,18H,7H2,1H3,(H,19,20)/b11-6-,15-8+ | Synonyms: | CHROMOPHORE (DECARBOXYLATED ASP-TYR-GLY) | Definition date: | 2006-11-16 | Last modified: | 2024-09-27 | Identifier: | {(4Z)-2-[(1E)-ethanimidoyl]-4-[(4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid |
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 | ZRF | Name: | 2-[(4E)-2-[(1S)-1-aminoethyl]-4-(hydroxymethylidene)-5-oxo-4,5-dihydro-1H-imidazol-1-yl]acetic acid | Formula: | C8 H11 N3 O4 | SMILES: | C[CH](N)C1=NC(=CO)C(=O)N1CC(O)=O | InChi: | InChI=1S/C8H11N3O4/c1-4(9)7-10-5(3-12)8(15)11(7)2-6(13)14/h3-4,12H,2,9H2,1H3,(H,13,14)/b5-3+/t4-/m0/s1 | Synonyms: | 2-[(4~{E})-2-(1-azanylethyl)-5-oxidanylidene-4-(oxidanylmethylidene)imidazol-1-yl]ethanoic acid | Definition date: | 2024-01-22 | Last modified: | 2024-09-27 | Release date: | 2024-06-26 | Identifier: | 2-[(4~{E})-2-(1-azanylethyl)-5-oxidanylidene-4-(oxidanylmethylidene)imidazol-1-yl]ethanoic acid |
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 | UAL | Name: | (2Z)-2-amino-3-(carbamoylamino)prop-2-enoic acid | Formula: | C4 H7 N3 O3 | SMILES: | NC(=O)NC=C(N)C(O)=O | InChi: | InChI=1S/C4H7N3O3/c5-2(3(8)9)1-7-4(6)10/h1H,5H2,(H,8,9)(H3,6,7,10)/b2-1- | Definition date: | 2010-02-05 | Last modified: | 2024-09-27 | Identifier: | (Z)-3-(aminocarbonylamino)-2-azanyl-prop-2-enoic acid |
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 | T2G | Name: | 1-{4-[(3-methylphenyl)methyl]piperazin-1-yl}ethan-1-one | Formula: | C14 H20 N2 O | SMILES: | N2(CCN(Cc1cccc(c1)C)CC2)C(=O)C | InChi: | InChI=1S/C14H20N2O/c1-12-4-3-5-14(10-12)11-15-6-8-16(9-7-15)13(2)17/h3-5,10H,6-9,11H2,1-2H3 | Definition date: | 2020-03-16 | Last modified: | 2024-09-27 | Release date: | 2020-03-25 | Identifier: | 1-{4-[(3-methylphenyl)methyl]piperazin-1-yl}ethan-1-one |
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 | NDG | Name: | 2-acetamido-2-deoxy-alpha-D-glucopyranose | Formula: | C8 H15 N O6 | SMILES: | O=C(NC1C(O)C(O)C(OC1O)CO)C | InChi: | InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8+/m1/s1 | Synonyms: | N-acetyl-alpha-D-glucosamine | Definition date: | 2002-07-02 | Last modified: | 2024-09-27 | Identifier: | 2-(acetylamino)-2-deoxy-alpha-D-glucopyranose |
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 | QNX | Name: | [(2~{S})-3-(1~{H}-imidazol-4-yl)-2-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]propyl] dihydrogen phosphate | Formula: | C14 H22 N4 O9 P2 | SMILES: | Cc1ncc(CO[P](O)(O)=O)c(CN[CH](CO[P](O)(O)=O)Cc2c[nH]cn2)c1O | InChi: | InChI=1S/C14H22N4O9P2/c1-9-14(19)13(10(3-16-9)6-26-28(20,21)22)5-17-12(7-27-29(23,24)25)2-11-4-15-8-18-11/h3-4,8,12,17,19H,2,5-7H2,1H3,(H,15,18)(H2,20,21,22)(H2,23,24,25)/t12-/m0/s1 | Definition date: | 2022-11-09 | Last modified: | 2024-09-27 | Release date: | 2023-03-22 | Identifier: | [(2~{S})-3-(1~{H}-imidazol-4-yl)-2-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]propyl] dihydrogen phosphate |
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 | A1AGY | Name: | (1R,2S)-2-{[N-({[(2R)-1-(cyclohexylmethyl)-5-oxopyrrolidin-2-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid | Formula: | C26 H44 N4 O9 S | SMILES: | O=C1NCCC1CC(NC(=O)C(CC(C)C)NC(=O)OCC1CCC(=O)N1CC1CCCCC1)C(O)S(=O)(=O)O | InChi: | InChI=1S/C26H44N4O9S/c1-16(2)12-20(24(33)28-21(25(34)40(36,37)38)13-18-10-11-27-23(18)32)29-26(35)39-15-19-8-9-22(31)30(19)14-17-6-4-3-5-7-17/h16-21,25,34H,3-15H2,1-2H3,(H,27,32)(H,28,33)(H,29,35)(H,36,37,38)/t18-,19+,20-,21-,25+/m0/s1 | Definition date: | 2024-02-29 | Last modified: | 2024-09-27 | Release date: | 2024-07-10 | Identifier: | (1R,2S)-2-{[N-({[(2R)-1-(cyclohexylmethyl)-5-oxopyrrolidin-2-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid |
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 | NRG | Name: | N-OMEGA-NITRO-L-ARGININE | Formula: | C6 H13 N5 O4 | SMILES: | [O-][N+](=O)NC(=[N@H])NCCCC(C(=O)O)N | InChi: | InChI=1S/C6H13N5O4/c7-4(5(12)13)2-1-3-9-6(8)10-11(14)15/h4H,1-3,7H2,(H,12,13)(H3,8,9,10)/t4-/m0/s1 | Synonyms: | NNA | Definition date: | 1999-07-28 | Last modified: | 2024-09-27 | Identifier: | N~5~-(N-nitrocarbamimidoyl)-L-ornithine |
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 | A1AGZ | Name: | (1S,2S)-2-{[N-({[(2R)-1-(cyclohexylmethyl)-5-oxopyrrolidin-2-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid | Formula: | C26 H44 N4 O9 S | SMILES: | O=C1NCCC1CC(NC(=O)C(CC(C)C)NC(=O)OCC1CCC(=O)N1CC1CCCCC1)C(O)S(=O)(=O)O | InChi: | InChI=1S/C26H44N4O9S/c1-16(2)12-20(24(33)28-21(25(34)40(36,37)38)13-18-10-11-27-23(18)32)29-26(35)39-15-19-8-9-22(31)30(19)14-17-6-4-3-5-7-17/h16-21,25,34H,3-15H2,1-2H3,(H,27,32)(H,28,33)(H,29,35)(H,36,37,38)/t18-,19+,20-,21-,25-/m0/s1 | Definition date: | 2024-02-29 | Last modified: | 2024-09-27 | Release date: | 2024-07-10 | Identifier: | (1S,2S)-2-{[N-({[(2R)-1-(cyclohexylmethyl)-5-oxopyrrolidin-2-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid |
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 | YBU | Name: | (5-phenyl-1,3,4-oxadiazol-2-yl)methanimine | Formula: | C9 H7 N3 O | SMILES: | N=Cc1oc(nn1)c2ccccc2 | InChi: | InChI=1S/C9H7N3O/c10-6-8-11-12-9(13-8)7-4-2-1-3-5-7/h1-6,10H/b10-6- | Definition date: | 2023-06-13 | Last modified: | 2024-09-27 | Release date: | 2023-06-28 | Identifier: | (5-phenyl-1,3,4-oxadiazol-2-yl)methanimine |
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 | YOZ | Name: | (2S,5R)-5-amino-1-formyl-5-hydroxy-N-(piperidin-4-yl)piperidine-2-carboxamide | Formula: | C12 H22 N4 O3 | SMILES: | OC1(N)CCC(C(=O)NC2CCNCC2)N(C=O)C1 | InChi: | InChI=1S/C12H22N4O3/c13-12(19)4-1-10(16(7-12)8-17)11(18)15-9-2-5-14-6-3-9/h8-10,14,19H,1-7,13H2,(H,15,18)/t10-,12+/m0/s1 | Synonyms: | Relebactam, the acylated, desulfated, imine-hydrolysis intermediate | Definition date: | 2023-02-15 | Last modified: | 2024-09-27 | Release date: | 2023-08-09 | Identifier: | (2S,5R)-5-amino-1-formyl-5-hydroxy-N-(piperidin-4-yl)piperidine-2-carboxamide |
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