 | | MC0 | | Name: | (S)-Methylmalonyl-Coenzyme A | | Formula: | C25 H40 N7 O19 P3 S | | SMILES: | c3n(C1OC(C(C1O)OP(O)(O)=O)COP(O)(=O)OP(O)(=O)OCC(C)(C)C(O)C(=O)NCCC(=O)NCCSC(=O)C(C)C(O)=O)c2ncnc(c2n3)N | | InChi: | InChI=1S/C25H40N7O19P3S/c1-12(23(37)38)24(39)55-7-6-27-14(33)4-5-28-21(36)18(35)25(2,3)9-48-54(45,46)51-53(43,44)47-8-13-17(50-52(40,41)42)16(34)22(49-13)32-11-31-15-19(26)29-10-30-20(15)32/h10-13,16-18,22,34-35H,4-9H2,1-3H3,(H,27,33)(H,28,36)(H,37,38)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/t12-,13+,16+,17+,18-,22+/m0/s1 | | Synonyms: | (3S,5R,9R,20S)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8,20-trimethyl-10,14,19-trioxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosphahenicosan-21-oic acid 3,5-dioxide (non-preferred name) | | Definition date: | 2020-06-11 | | Last modified: | 2021-03-13 | | Release date: | 2020-07-08 | | Identifier: | (3S,5R,9R,20S)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8,20-trimethyl-10,14,19-trioxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosphahenicosan-21-oic acid 3,5-dioxide (non-preferred name) |
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 | | MEF | | Name: | N-({4-[(6aR)-3-amino-1-oxo-1,2,5,6,6a,7-hexahydroimidazo[1,5-f]pteridin-8(9H)-yl]phenyl}carbonyl)-L-glutamic acid | | Formula: | C20 H23 N7 O6 | | SMILES: | O=C(O)C(NC(=O)c1ccc(cc1)N4CC3N(C=2C(=O)NC(=NC=2NC3)N)C4)CCC(=O)O | | InChi: | InChI=1S/C20H23N7O6/c21-20-24-16-15(18(31)25-20)27-9-26(8-12(27)7-22-16)11-3-1-10(2-4-11)17(30)23-13(19(32)33)5-6-14(28)29/h1-4,12-13H,5-9H2,(H,23,30)(H,28,29)(H,32,33)(H4,21,22,24,25,31)/t12-,13+/m1/s1 | | Synonyms: | 5,10-methylene,5,6,7,8-tetrahydrofolate | | Definition date: | 2007-12-05 | | Last modified: | 2021-03-13 | | Identifier: | N-({4-[(6aR)-3-amino-1-oxo-1,2,5,6,6a,7-hexahydroimidazo[1,5-f]pteridin-8(9H)-yl]phenyl}carbonyl)-L-glutamic acid |
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 | | MI1 | | Name: | 3-{(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl}-3-oxopropanenitrile | | Formula: | C16 H20 N6 O | | SMILES: | N#CCC(=O)N3CC(N(c1ncnc2c1ccn2)C)C(C)CC3 | | InChi: | InChI=1S/C16H20N6O/c1-11-5-8-22(14(23)3-6-17)9-13(11)21(2)16-12-4-7-18-15(12)19-10-20-16/h4,7,10-11,13H,3,5,8-9H2,1-2H3,(H,18,19,20)/t11-,13+/m1/s1 | | Synonyms: | CP-690,550 | | Definition date: | 2008-10-24 | | Last modified: | 2021-03-13 | | Identifier: | 3-{(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl}-3-oxopropanenitrile |
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 | | MIT | | Name: | amino{[(4S)-5-[(2R,4R)-2-carboxy-4-methylpiperidin-1-yl]-4-({[(3R)-3-methyl-1,2,3,4-tetrahydroquinolin-8-yl]sulfonyl}amino)-5-oxopentyl]amino}methaniminium | | Formula: | C23 H37 N6 O5 S | | SMILES: | O=C(N1C(C(=O)O)CC(C)CC1)C(NS(=O)(=O)c3cccc2c3NCC(C)C2)CCCNC(=[NH2+])N | | InChi: | InChI=1S/C23H36N6O5S/c1-14-8-10-29(18(12-14)22(31)32)21(30)17(6-4-9-26-23(24)25)28-35(33,34)19-7-3-5-16-11-15(2)13-27-20(16)19/h3,5,7,14-15,17-18,27-28H,4,6,8-13H2,1-2H3,(H,31,32)(H4,24,25,26)/p+1/t14-,15-,17+,18-/m1/s1 | | Synonyms: | R-argatroban | | Definition date: | 1999-07-08 | | Last modified: | 2021-03-13 | | Identifier: | amino{[(4S)-5-[(2R,4R)-2-carboxy-4-methylpiperidin-1-yl]-4-({[(3R)-3-methyl-1,2,3,4-tetrahydroquinolin-8-yl]sulfonyl}amino)-5-oxopentyl]amino}methaniminium |
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 | | MK2 | | Name: | N~4~-[7-(1-benzofuran-2-yl)-1H-indazol-5-yl]pyrimidine-2,4-diamine | | Formula: | C19 H14 N6 O | | SMILES: | n1ccc(nc1N)Nc4cc(c3oc2ccccc2c3)c5c(c4)cnn5 | | InChi: | InChI=1S/C19H14N6O/c20-19-21-6-5-17(24-19)23-13-7-12-10-22-25-18(12)14(9-13)16-8-11-3-1-2-4-15(11)26-16/h1-10H,(H,22,25)(H3,20,21,23,24) | | Synonyms: | N4-[7-(1-benzofuran-2-yl)-1H-indazol-5-yl]pyrimidine-2,4-diamine | | Definition date: | 2009-10-22 | | Last modified: | 2021-03-13 | | Identifier: | N~4~-[7-(1-benzofuran-2-yl)-1H-indazol-5-yl]pyrimidine-2,4-diamine |
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 | | MK7 | | Name: | (2S,5R)-1-formyl-N-(piperidin-4-yl)-5-[(sulfooxy)amino]piperidine-2-carboxamide | | Formula: | C12 H22 N4 O6 S | | SMILES: | O=CN2C(C(=O)NC1CCNCC1)CCC(NOS(=O)(=O)O)C2 | | InChi: | InChI=1S/C12H22N4O6S/c17-8-16-7-10(15-22-23(19,20)21)1-2-11(16)12(18)14-9-3-5-13-6-4-9/h8-11,13,15H,1-7H2,(H,14,18)(H,19,20,21)/t10-,11+/m1/s1 | | Synonyms: | MK-7655, bound form | | Definition date: | 2013-11-27 | | Last modified: | 2021-03-13 | | Release date: | 2014-02-19 | | Identifier: | (2S,5R)-1-formyl-N-(piperidin-4-yl)-5-[(sulfooxy)amino]piperidine-2-carboxamide |
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 | | MLD | | Name: | GLCNAC(BETA1-4)-MURNAC(1,6-ANHYDRO)-L-ALA-GAMMA-D-GLU-MESO-A2PM-D-ALA | | Formula: | C37 H59 N7 O20 | | SMILES: | O=C(O)C(NC(=O)C(NC(=O)CCC(C(=O)O)NC(=O)C(NC(=O)C(OC3C(OC1OC(CO)C(O)C(O)C1NC(=O)C)C2OC(OC2)C3NC(=O)C)C)C)CCCC(C(=O)O)N)C | | InChi: | InChI=1S/C37H59N7O20/c1-13(30(51)44-20(35(58)59)9-10-23(48)43-19(8-6-7-18(38)34(56)57)32(53)40-14(2)33(54)55)39-31(52)15(3)61-29-25(42-17(5)47)36-60-12-22(63-36)28(29)64-37-24(41-16(4)46)27(50)26(49)21(11-45)62-37/h13-15,18-22,24-29,36-37,45,49-50H,6-12,38H2,1-5H3,(H,39,52)(H,40,53)(H,41,46)(H,42,47)(H,43,48)(H,44,51)(H,54,55)(H,56,57)(H,58,59)/t13-,14+,15+,18+,19-,20+,21+,22+,24+,25+,26+,27+,28+,29+,36+,37-/m0/s1 | | Synonyms: | 2-ACETAMIDO-2-DEOXY-BETA-D-GLUCOPYRANOSE(BETA1-4)-2-ACETAMIDO-1,6-ANHYDRO-3-O-[(R)-1-CARBOXYETHYL]-2-DEOXY-BETA-D-GLUCOPYRANOSE-L-ALANYL-GAMMA-D-GLUTAMYL-MESO-DIAMINOPIMELYL-D-ALANINE | | Definition date: | 2005-11-18 | | Last modified: | 2021-03-13 | | Identifier: | (2R,5S,10R,13S,16R)-16-{[(1R,2S,3R,4R,5R)-4-(acetylamino)-2-{[(2S,3R,4R,5S,6R)-3-(acetylamino)-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-6,8-dioxabicyclo[3.2.1]oct-3-yl]oxy}-5-[(4R)-4-amino-4-carboxybutyl]-10-carboxy-2,13-dimethyl-4,7,12,15-tetraoxo-3,6,11,14-tetraazaheptadecan-1-oic acid (non-preferred name) |
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 | | AV9 | | Name: | TIVOZANIB | | Formula: | C22 H19 Cl N4 O5 | | SMILES: | O=C(N=C1/C=C(ON1)C)Nc4ccc(Oc2c3cc(OC)c(OC)cc3ncc2)cc4Cl | | InChi: | InChI=1S/C22H19ClN4O5/c1-12-8-21(27-32-12)26-22(28)25-16-5-4-13(9-15(16)23)31-18-6-7-24-17-11-20(30-3)19(29-2)10-14(17)18/h4-11H,1-3H3,(H2,25,26,27,28) | | Synonyms: | 1-{2-chloro-4-[(6,7-dimethoxyquinolin-4-yl)oxy]phenyl}-3-[(3E)-5-methylisoxazol-3(2H)-ylidene]urea | | Definition date: | 2012-04-30 | | Last modified: | 2021-03-13 | | Release date: | 2012-09-21 | | Identifier: | 1-{2-chloro-4-[(6,7-dimethoxyquinolin-4-yl)oxy]phenyl}-3-[(3E)-5-methylisoxazol-3(2H)-ylidene]urea |
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 | | AVW | | Name: | [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl [(2R,3R,4S)-4-fluoro-3-hydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate | | Formula: | C15 H22 F N5 O12 P2 | | SMILES: | FC1C(O)C(OC1)COP(=O)(O)OP(=O)(O)OCC4OC(n3cnc2c(ncnc23)N)C(O)C4O | | InChi: | InChI=1S/C15H22FN5O12P2/c16-6-1-29-7(10(6)22)2-30-34(25,26)33-35(27,28)31-3-8-11(23)12(24)15(32-8)21-5-20-9-13(17)18-4-19-14(9)21/h4-8,10-12,15,22-24H,1-3H2,(H,25,26)(H,27,28)(H2,17,18,19)/t6-,7+,8+,10-,11+,12+,15+/m0/s1 | | Synonyms: | ribosyl-2-fluoro-deoxy-adenosine diphosphate ribose | | Definition date: | 2009-07-14 | | Last modified: | 2021-03-13 | | Identifier: | [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl [(2R,3R,4S)-4-fluoro-3-hydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name) |
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 | | AYH | | Name: | (1R,3S)-3-[1-(acetylamino)-1-methylethyl]-N-[(1S,2S,4R)-1-benzyl-5-(butylamino)-2-hydroxy-4-methyl-5-oxopentyl]cyclohexanecarboxamide | | Formula: | C29 H47 N3 O4 | | SMILES: | CCCCNC(=O)[CH](C)C[CH](O)[CH](Cc1ccccc1)NC(=O)[CH]2CCC[CH](C2)C(C)(C)NC(C)=O | | InChi: | InChI=1S/C29H47N3O4/c1-6-7-16-30-27(35)20(2)17-26(34)25(18-22-12-9-8-10-13-22)31-28(36)23-14-11-15-24(19-23)29(4,5)32-21(3)33/h8-10,12-13,20,23-26,34H,6-7,11,14-19H2,1-5H3,(H,30,35)(H,31,36)(H,32,33)/t20-,23-,24+,25+,26+/m1/s1 | | Synonyms: | (1R,3S)-3-(1-Acetylamino-1-methyl-ethyl)-cyclohexanecarboxylic acid ((1S,2S,4R)-1-benzyl-4-butylcarbamoyl-2-hydroxy-pentyl)-amide | | Definition date: | 2009-12-11 | | Last modified: | 2021-03-13 | | Identifier: | (1R,3S)-3-(2-acetamidopropan-2-yl)-N-[(2S,3S,5R)-6-(butylamino)-3-hydroxy-5-methyl-6-oxo-1-phenyl-hexan-2-yl]cyclohexane-1-carboxamide |
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 | | AZR | | Name: | 2-({[(1Z)-1-(2-amino-1,3-thiazol-4-yl)-2-oxo-2-{[(2S,3S)-1-oxo-3-(sulfoamino)butan-2-yl]amino}ethylidene]amino}oxy)-2-methylpropanoic acid | | Formula: | C13 H19 N5 O8 S2 | | SMILES: | O=S(=O)(O)NC(C)C(C=O)NC(=O)C(=NOC(C(=O)O)(C)C)/c1nc(sc1)N | | InChi: | InChI=1S/C13H19N5O8S2/c1-6(18-28(23,24)25)7(4-19)15-10(20)9(8-5-27-12(14)16-8)17-26-13(2,3)11(21)22/h4-7,18H,1-3H3,(H2,14,16)(H,15,20)(H,21,22)(H,23,24,25)/b17-9-/t6-,7+/m0/s1 | | Synonyms: | AZTREONAM, open form | | Definition date: | 2000-09-12 | | Last modified: | 2021-03-13 | | Identifier: | 2-({[(1Z)-1-(2-amino-1,3-thiazol-4-yl)-2-oxo-2-{[(2S,3S)-1-oxo-3-(sulfoamino)butan-2-yl]amino}ethylidene]amino}oxy)-2-methylpropanoic acid |
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 | | B08 | | Name: | (1-HYDROXY-1-PHOSPHONO-2-[1,1';3',1'']TERPHENYL-3-YL-ETHYL)-PHOSPHONIC ACID | | Formula: | C20 H20 O7 P2 | | SMILES: | O=P(O)(O)C(O)(P(=O)(O)O)Cc1cccc(c1)c3cccc(c2ccccc2)c3 | | InChi: | InChI=1S/C20H20O7P2/c21-20(28(22,23)24,29(25,26)27)14-15-6-4-9-17(12-15)19-11-5-10-18(13-19)16-7-2-1-3-8-16/h1-13,21H,14H2,(H2,22,23,24)(H2,25,26,27) | | Synonyms: | [1-HYDROXY-2-(1,1':3',1''-TERPHENYL-3-YL)ETHANE-1,1-DIYL]BIS(PHOSPHONIC ACID) | | Definition date: | 2007-01-30 | | Last modified: | 2021-03-13 | | Identifier: | [1-hydroxy-2-(1,1':3',1''-terphenyl-3-yl)ethane-1,1-diyl]bis(phosphonic acid) |
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 | | B28 | | Name: | (1-HYDROXY-1-PHOSPHONO-2-[1,1';4',1'']TERPHENYL-3-YL-ETHYL)-PHOSPHONIC ACID | | Formula: | C20 H20 O7 P2 | | SMILES: | O=P(O)(O)C(O)(P(=O)(O)O)Cc1cccc(c1)c3ccc(c2ccccc2)cc3 | | InChi: | InChI=1S/C20H20O7P2/c21-20(28(22,23)24,29(25,26)27)14-15-5-4-8-19(13-15)18-11-9-17(10-12-18)16-6-2-1-3-7-16/h1-13,21H,14H2,(H2,22,23,24)(H2,25,26,27) | | Synonyms: | [1-HYDROXY-2-(1,1':4',1''-TERPHENYL-3-YL)ETHANE-1,1-DIYL]BIS(PHOSPHONIC ACID) | | Definition date: | 2007-01-30 | | Last modified: | 2021-03-13 | | Identifier: | [1-hydroxy-2-(1,1':4',1''-terphenyl-3-yl)ethane-1,1-diyl]bis(phosphonic acid) |
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 | | B29 | | Name: | [2-(3-DIBENZOFURAN-4-YL-PHENYL)-1-HYDROXY-1-PHOSPHONO-ETHYL]-PHOSPHONIC ACID | | Formula: | C20 H18 O8 P2 | | SMILES: | O=P(O)(O)C(O)(P(=O)(O)O)Cc4cccc(c2cccc1c3c(oc12)cccc3)c4 | | InChi: | InChI=1S/C20H18O8P2/c21-20(29(22,23)24,30(25,26)27)12-13-5-3-6-14(11-13)15-8-4-9-17-16-7-1-2-10-18(16)28-19(15)17/h1-11,21H,12H2,(H2,22,23,24)(H2,25,26,27) | | Synonyms: | [2-(3-DIBENZO[B,D]FURAN-4-YLPHENYL)-1-HYDROXYETHANE-1,1-DIYL]BIS(PHOSPHONIC ACID) | | Definition date: | 2007-01-30 | | Last modified: | 2021-03-13 | | Identifier: | [2-(3-dibenzo[b,d]furan-4-ylphenyl)-1-hydroxyethane-1,1-diyl]bis(phosphonic acid) |
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 | | B42 | | Name: | N-{3-[(5R)-1-cyclopentyl-4-hydroxy-5-methyl-5-(3-methylbutyl)-2-oxo-1,2,5,6-tetrahydropyridin-3-yl]-1,1-dioxido-4H-1,2,4-benzothiadiazin-7-yl}methanesulfonamide | | Formula: | C24 H34 N4 O6 S2 | | SMILES: | O=S(=O)(Nc1ccc2c(c1)S(=O)(=O)N=C(N2)C3=C(O)C(C)(CCC(C)C)CN(C3=O)C4CCCC4)C | | InChi: | InChI=1S/C24H34N4O6S2/c1-15(2)11-12-24(3)14-28(17-7-5-6-8-17)23(30)20(21(24)29)22-25-18-10-9-16(26-35(4,31)32)13-19(18)36(33,34)27-22/h9-10,13,15,17,26,29H,5-8,11-12,14H2,1-4H3,(H,25,27)/t24-/m1/s1 | | Synonyms: | N-[3-[(5R)-1-cyclopentyl-4-hydroxy-5-methyl-5-(3-methylbutyl)-2-oxo-6H-pyridin-3-yl]-1,1-dioxo-4H-benzo[e][1,2,4]thiadiazin-7-yl]methanesulfonamide | | Definition date: | 2009-04-09 | | Last modified: | 2021-03-13 | | Identifier: | N-{3-[(5R)-1-cyclopentyl-4-hydroxy-5-methyl-5-(3-methylbutyl)-2-oxo-1,2,5,6-tetrahydropyridin-3-yl]-1,1-dioxido-4H-1,2,4-benzothiadiazin-7-yl}methanesulfonamide |
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 | | B71 | | Name: | 3-(DECYLOXY)-1-(2,2-DIPHOSPHONOETHYL)PYRIDINIUM | | Formula: | C17 H32 N O7 P2 | | SMILES: | O=P(O)(O)C(P(=O)(O)O)C[n+]1cccc(OCCCCCCCCCC)c1 | | InChi: | InChI=1S/C17H31NO7P2/c1-2-3-4-5-6-7-8-9-13-25-16-11-10-12-18(14-16)15-17(26(19,20)21)27(22,23)24/h10-12,14,17H,2-9,13,15H2,1H3,(H3-,19,20,21,22,23,24)/p+1 | | Synonyms: | 2-(3-DECYLOXY-PYRIDINUM-1-YL)-1,1-BISPHOSPHONIC ACID | | Definition date: | 2007-01-30 | | Last modified: | 2021-03-13 | | Identifier: | 3-(decyloxy)-1-(2,2-diphosphonoethyl)pyridinium |
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 | | B75 | | Name: | 1-HYDROXY-2-[3'-(NAPHTHALENE-2-SULFONYLAMINO)-BIPHENYL-3-YL]ETHYLIDENE-1,1-BISPHOSPHONIC ACID | | Formula: | C24 H23 N O9 P2 S | | SMILES: | O=S(=O)(Nc1cc(ccc1)c2cccc(c2)CC(O)(P(=O)(O)O)P(=O)(O)O)c4cc3ccccc3cc4 | | InChi: | InChI=1S/C24H23NO9P2S/c26-24(35(27,28)29,36(30,31)32)16-17-5-3-8-19(13-17)20-9-4-10-22(14-20)25-37(33,34)23-12-11-18-6-1-2-7-21(18)15-23/h1-15,25-26H,16H2,(H2,27,28,29)(H2,30,31,32) | | Synonyms: | (1-HYDROXY-2-{3'-[(2-NAPHTHYLSULFONYL)AMINO]BIPHENYL-3-YL}ETHANE-1,1-DIYL)BIS(PHOSPHONIC ACID) | | Definition date: | 2007-01-30 | | Last modified: | 2021-03-13 | | Identifier: | (1-hydroxy-2-{3'-[(naphthalen-2-ylsulfonyl)amino]biphenyl-3-yl}ethane-1,1-diyl)bis(phosphonic acid) |
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 | | 51H | | Name: | adenylyl-2"-tobramycin | | Formula: | C28 H49 N10 O15 P | | SMILES: | O=P(OC1C(N)C(O)C(CO)OC1OC2C(CC(N)C(C2O)OC3OC(C(CC3N)O)CN)N)(O)OCC4C(O)C(C(O4)n5cnc6c5ncnc6N)O | | InChi: | InChI=1S/C28H49N10O15P/c29-3-12-11(40)2-10(32)27(49-12)51-21-8(30)1-9(31)22(20(21)44)52-28-23(15(33)17(41)13(4-39)50-28)53-54(45,46)47-5-14-18(42)19(43)26(48-14)38-7-37-16-24(34)35-6-36-25(16)38/h6-15,17-23,26-28,39-44H,1-5,29-33H2,(H,45,46)(H2,34,35,36)/t8-,9+,10+,11-,12+,13+,14+,15-,17+,18+,19+,20-,21+,22-,23+,26+,27+,28+/m0/s1 | | Synonyms: | (2S,3R,4S,5S,6R)-4-amino-2-{[(1S,2S,3R,4S,6R)-4,6-diamino-3-{[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxytetrahydro-2H-pyran-2-yl]oxy}-2-hydroxycyclohexyl]oxy}-5-hydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-3-yl [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl hydrogen (S)-phosphate (non-preferred name) | | Definition date: | 2015-07-09 | | Last modified: | 2021-03-13 | | Release date: | 2016-07-20 | | Identifier: | (2S,3R,4S,5S,6R)-4-amino-2-{[(1S,2S,3R,4S,6R)-4,6-diamino-3-{[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxytetrahydro-2H-pyran-2-yl]oxy}-2-hydroxycyclohexyl]oxy}-5-hydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-3-yl [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl hydrogen (S)-phosphate (non-preferred name) |
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 | | B83 | | Name: | 2-[({4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-phenoxyphenyl}carbonyl)amino]benzoic acid | | Formula: | C27 H28 N2 O4 | | SMILES: | C[CH]1C[CH](C)CN(C1)c2ccc(cc2Oc3ccccc3)C(=O)Nc4ccccc4C(O)=O | | InChi: | InChI=1S/C27H28N2O4/c1-18-14-19(2)17-29(16-18)24-13-12-20(15-25(24)33-21-8-4-3-5-9-21)26(30)28-23-11-7-6-10-22(23)27(31)32/h3-13,15,18-19H,14,16-17H2,1-2H3,(H,28,30)(H,31,32)/t18-,19+ | | Synonyms: | 2-({4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-phenoxybenzoyl}amino)benzoic acid | | Definition date: | 2009-08-10 | | Last modified: | 2021-03-13 | | Identifier: | 2-[[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-phenoxy-phenyl]carbonylamino]benzoic acid |
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 | | 52G | | Name: | Zorbamycin | | Formula: | C55 H85 N19 O21 S2 | | SMILES: | O=C(C(CNC(CC(=O)N)c1nc(c(c(N)n1)C)C(=O)NC(C(OC3C(OC2C(C(OC(N)=O)C(O)C(CO)O2)O)C(O)C(O)C(C)O3)c4ncnc4)C(=O)NC(CCO)C(O)C(C)C(=O)NC(C(C)(C)O)C(=O)NCCC5=NC(CS5)c6nc(cs6)C(=O)NCCC(=N)N)N)N | | InChi: | InChI=1S/C55H85N19O21S2/c1-19-32(71-45(74-43(19)60)24(12-30(59)77)66-13-22(56)44(61)83)48(86)72-33(39(25-14-63-18-67-25)93-53-41(37(81)35(79)21(3)91-53)94-52-38(82)40(95-54(62)89)36(80)28(15-76)92-52)49(87)69-23(8-11-75)34(78)20(2)46(84)73-42(55(4,5)90)50(88)65-10-7-31-68-27(17-96-31)51-70-26(16-97-51)47(85)64-9-6-29(57)58/h14,16,18,20-24,27-28,33-42,52-53,66,75-76,78-82,90H,6-13,15,17,56H2,1-5H3,(H3,57,58)(H2,59,77)(H2,61,83)(H2,62,89)(H,63,67)(H,64,85)(H,65,88)(H,69,87)(H,72,86)(H,73,84)(H2,60,71,74)/t20-,21-,22-,23+,24-,27+,28+,33-,34-,35+,36+,37-,38-,39-,40-,41-,42+,52+,53-/m0/s1 | | Synonyms: | (2R,3S,4S,5R,6R)-2-{[(2R,3S,4S,5S,6S)-2-{[(1R,2S)-2-[({6-amino-2-[(1S)-3-amino-1-{[(2S)-2,3-diamino-3-oxopropyl]amino}-3-oxopropyl]-5-methylpyrimidin-4-yl}carbonyl)amino]-3-{[(3R,4S,5S)-6-{[(2S)-1-({2-[(4'R)-4-{[(3E)-3-amino-3-iminopropyl]carbamoyl}-4',5'-dihydro-2,4'-bi-1,3-thiazol-2'-yl]ethyl}amino)-3-hydroxy-3-methyl-1-oxobutan-2-yl]amino}-1,4-dihydroxy-5-methyl-6-oxohexan-3-yl]amino}-1-(1H-imidazol-4-yl)-3-oxopropyl]oxy}-4,5-dihydroxy-6-methyltetrahydro-2H-pyran-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-4-yl carbamate (non-preferred name) | | Definition date: | 2015-07-15 | | Last modified: | 2021-03-13 | | Release date: | 2015-07-22 | | Identifier: | (2R,3S,4S,5R,6R)-2-{[(2R,3S,4S,5S,6S)-2-{[(1R,2S)-2-[({6-amino-2-[(1S)-3-amino-1-{[(2S)-2,3-diamino-3-oxopropyl]amino}-3-oxopropyl]-5-methylpyrimidin-4-yl}carbonyl)amino]-3-{[(3R,4S,5S)-6-{[(2S)-1-({2-[(4'R)-4-{[(3E)-3-amino-3-iminopropyl]carbamoyl}-4',5'-dihydro-2,4'-bi-1,3-thiazol-2'-yl]ethyl}amino)-3-hydroxy-3-methyl-1-oxobutan-2-yl]amino}-1,4-dihydroxy-5-methyl-6-oxohexan-3-yl]amino}-1-(1H-imidazol-4-yl)-3-oxopropyl]oxy}-4,5-dihydroxy-6-methyltetrahydro-2H-pyran-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-4-yl carbamate (non-preferred name) |
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 | | 52H | | Name: | 5'-O-{[(2R)-2-hydroxy-3,3-dimethylbutanoyl]sulfamoyl}adenosine | | Formula: | C16 H24 N6 O8 S | | SMILES: | O=C(NS(=O)(=O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)C(O)C(C)(C)C | | InChi: | InChI=1S/C16H24N6O8S/c1-16(2,3)11(25)14(26)21-31(27,28)29-4-7-9(23)10(24)15(30-7)22-6-20-8-12(17)18-5-19-13(8)22/h5-7,9-11,15,23-25H,4H2,1-3H3,(H,21,26)(H2,17,18,19)/t7-,9-,10-,11+,15-/m1/s1 | | Synonyms: | 5'-O-(3,3-Dimethyl-2-hydroxybutyrylsulfamoyl) adenosine | | Definition date: | 2008-03-31 | | Last modified: | 2021-03-13 | | Identifier: | 5'-O-{[(2R)-2-hydroxy-3,3-dimethylbutanoyl]sulfamoyl}adenosine |
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 | | 52J | | Name: | (2E)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1S)-1-(2-methylpropyl)phthalazin-2(1H)-yl]prop-2-en-1-one | | Formula: | C28 H32 N6 O3 | | SMILES: | O=C(C=Cc1cc(cc(OC)c1OC)Cc2cnc(nc2N)N)N4N=Cc3ccccc3C4CC(C)C | | InChi: | InChI=1S/C28H32N6O3/c1-17(2)11-23-22-8-6-5-7-20(22)16-32-34(23)25(35)10-9-19-12-18(14-24(36-3)26(19)37-4)13-21-15-31-28(30)33-27(21)29/h5-10,12,14-17,23H,11,13H2,1-4H3,(H4,29,30,31,33)/b10-9+/t23-/m0/s1 | | Synonyms: | (S,E)-3-(5-((2,4-diaminopyrimidin-5-yl)methyl)-2,3-dimethoxyphenyl)-1-(1-isobutylphthalazin-2(1H)-yl)prop-2-en-1-one | | Definition date: | 2012-04-17 | | Last modified: | 2021-03-13 | | Release date: | 2013-02-08 | | Identifier: | (2E)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1S)-1-(2-methylpropyl)phthalazin-2(1H)-yl]prop-2-en-1-one |
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 | | 535 | | Name: | ethyl 3-methyl-5,6-dihydroimidazo[2,1-b][1,3]thiazole-2-carboxylate | | Formula: | C9 H10 N2 O2 S | | SMILES: | O=C(OCC)c1sc2nccn2c1C | | InChi: | InChI=1S/C9H10N2O2S/c1-3-13-8(12)7-6(2)11-5-4-10-9(11)14-7/h4-5H,3H2,1-2H3 | | Synonyms: | ethyl 3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylate | | Definition date: | 2009-09-28 | | Last modified: | 2021-03-13 | | Identifier: | ethyl 3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylate |
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 | | 53H | | Name: | 5'-O-[(3-methyl-D-valyl)sulfamoyl]adenosine | | Formula: | C16 H25 N7 O7 S | | SMILES: | O=C(NS(=O)(=O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)C(N)C(C)(C)C | | InChi: | InChI=1S/C16H25N7O7S/c1-16(2,3)11(17)14(26)22-31(27,28)29-4-7-9(24)10(25)15(30-7)23-6-21-8-12(18)19-5-20-13(8)23/h5-7,9-11,15,24-25H,4,17H2,1-3H3,(H,22,26)(H2,18,19,20)/t7-,9-,10-,11+,15-/m1/s1 | | Synonyms: | 5'-O-(3,3-Dimethyl-2-aminobutyrylsulfamoyl) adenosine | | Definition date: | 2008-04-01 | | Last modified: | 2021-03-13 | | Identifier: | 5'-O-[(3-methyl-D-valyl)sulfamoyl]adenosine |
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 | | 587 | | Name: | C32-O-(1-METHYL-INDOL-5-YL) 18-HYDROXY-ASCOMYCIN | | Formula: | C52 H76 N2 O13 | | SMILES: | O=C5C(=O)N1CCCCC1C(=O)OC(C(=C/C4CCC(Oc3cc2ccn(c2cc3)C)C(OC)C4)/C)C(C)C(O)CC(=O)C(C=C(C(O)C(CC(OC)C6OC5(O)C(C)CC6OC)C)C)CC | | InChi: | InChI=1S/C52H76N2O13/c1-11-35-23-29(2)46(57)30(3)24-44(63-9)48-45(64-10)25-32(5)52(61,67-48)49(58)50(59)54-20-13-12-14-39(54)51(60)66-47(33(6)40(55)28-41(35)56)31(4)22-34-15-18-42(43(26-34)62-8)65-37-16-17-38-36(27-37)19-21-53(38)7/h16-17,19,21-23,27,30,32-35,39-40,42-48,55,57,61H,11-15,18,20,24-26,28H2,1-10H3/b29-23+,31-22+/t30-,32-,33-,34+,35-,39+,40+,42-,43-,44+,45+,46-,47-,48-,52-/m1/s1 | | Synonyms: | L-709,587 | | Definition date: | 1999-07-08 | | Last modified: | 2021-03-13 | | Identifier: | (3S,4R,5S,8R,9E,11S,12R,14S,15R,16S,18R,19R,26aS)-8-ethyl-5,11,19-trihydroxy-14,16-dimethoxy-3-[(E)-2-{(1R,3R,4R)-3-methoxy-4-[(1-methyl-1H-indol-5-yl)oxy]cyclohexyl}-1-methylethenyl]-4,10,12,18-tetramethyl-5,6,8,11,12,13,14,15,16,17,18,19,24,25,26,26a-hexadecahydro-3H-15,19-epoxypyrido[2,1-c][1,4]oxazacyclotricosine-1,7,20,21(4H,23H)-tetrone |
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