 | 03G | Name: | N-(4-chlorophenyl)-N'-(2,2,6,6-tetramethylpiperidin-4-yl)ethanediamide | Formula: | C17 H24 Cl N3 O2 | SMILES: | Clc1ccc(cc1)NC(=O)C(=O)NC2CC(NC(C)(C)C2)(C)C | InChi: | InChI=1S/C17H24ClN3O2/c1-16(2)9-13(10-17(3,4)21-16)20-15(23)14(22)19-12-7-5-11(18)6-8-12/h5-8,13,21H,9-10H2,1-4H3,(H,19,22)(H,20,23) | Synonyms: | NBD-556 | Definition date: | 2011-08-24 | Last modified: | 2021-03-01 | Identifier: | N-(4-chlorophenyl)-N'-(2,2,6,6-tetramethylpiperidin-4-yl)ethanediamide |
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 | 03H | Name: | (2S)-2-chloro-4-methylpentanoic acid | Formula: | C6 H11 Cl O2 | SMILES: | ClC(C(=O)O)CC(C)C | InChi: | InChI=1S/C6H11ClO2/c1-4(2)3-5(7)6(8)9/h4-5H,3H2,1-2H3,(H,8,9)/t5-/m0/s1 | Synonyms: | (S)-alpha-chloroisocaproate | Definition date: | 2011-09-28 | Last modified: | 2021-03-01 | Release date: | 2012-09-28 | Identifier: | (2S)-2-chloro-4-methylpentanoic acid |
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 | WM2 | Name: | cyclohexanecarboxamide | Formula: | C7 H13 N O | SMILES: | O=C(N)C1CCCCC1 | InChi: | InChI=1S/C7H13NO/c8-7(9)6-4-2-1-3-5-6/h6H,1-5H2,(H2,8,9) | Synonyms: | Hexahydrobenzamide | Definition date: | 2013-10-16 | Last modified: | 2021-03-01 | Release date: | 2015-08-12 | Identifier: | cyclohexanecarboxamide |
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 | 03P | Name: | N-{2-[4-({3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl}amino)-5H-pyrrolo[3,2-d]pyrimidin-5-yl]ethyl}-3-hydroxy-3-methylbutanamide | Formula: | C26 H25 Cl F3 N5 O3 | SMILES: | FC(F)(F)c4cc(Oc1ccc(cc1Cl)Nc2ncnc3c2n(cc3)CCNC(=O)CC(O)(C)C)ccc4 | InChi: | InChI=1S/C26H25ClF3N5O3/c1-25(2,37)14-22(36)31-9-11-35-10-8-20-23(35)24(33-15-32-20)34-17-6-7-21(19(27)13-17)38-18-5-3-4-16(12-18)26(28,29)30/h3-8,10,12-13,15,37H,9,11,14H2,1-2H3,(H,31,36)(H,32,33,34) | Synonyms: | TAK-285 | Definition date: | 2010-11-30 | Last modified: | 2021-03-01 | Identifier: | N-{2-[4-({3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl}amino)-5H-pyrrolo[3,2-d]pyrimidin-5-yl]ethyl}-3-hydroxy-3-methylbutanamide |
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 | 04G | Name: | 7-hydroxy-3H-phenoxazin-3-one | Formula: | C12 H7 N O3 | SMILES: | O=C2C=CC1=Nc3c(OC1=C2)cc(O)cc3 | InChi: | InChI=1S/C12H7NO3/c14-7-1-3-9-11(5-7)16-12-6-8(15)2-4-10(12)13-9/h1-6,14H | Synonyms: | RESORUFIN | Definition date: | 2011-10-19 | Last modified: | 2021-03-01 | Identifier: | 7-hydroxy-3H-phenoxazin-3-one |
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 | 04M | Name: | 5-(morpholin-4-ylsulfonyl)-2-{[3-(octyloxy)benzyl]oxy}benzoic acid | Formula: | C26 H35 N O7 S | SMILES: | O=S(=O)(N1CCOCC1)c3cc(C(=O)O)c(OCc2cccc(OCCCCCCCC)c2)cc3 | InChi: | InChI=1S/C26H35NO7S/c1-2-3-4-5-6-7-15-33-22-10-8-9-21(18-22)20-34-25-12-11-23(19-24(25)26(28)29)35(30,31)27-13-16-32-17-14-27/h8-12,18-19H,2-7,13-17,20H2,1H3,(H,28,29) | Synonyms: | BPH-1158 | Definition date: | 2011-06-16 | Last modified: | 2021-03-01 | Release date: | 2016-09-07 | Identifier: | 5-(morpholin-4-ylsulfonyl)-2-{[3-(octyloxy)benzyl]oxy}benzoic acid |
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 | 04W | Name: | 2-{[3-(decyloxy)benzyl]oxy}-5-nitrobenzoic acid | Formula: | C24 H31 N O6 | SMILES: | [O-][N+](=O)c2ccc(OCc1cccc(OCCCCCCCCCC)c1)c(c2)C(=O)O | InChi: | InChI=1S/C24H31NO6/c1-2-3-4-5-6-7-8-9-15-30-21-12-10-11-19(16-21)18-31-23-14-13-20(25(28)29)17-22(23)24(26)27/h10-14,16-17H,2-9,15,18H2,1H3,(H,26,27) | Synonyms: | BPH-1186 | Definition date: | 2011-06-17 | Last modified: | 2021-03-01 | Release date: | 2016-09-07 | Identifier: | 2-{[3-(decyloxy)benzyl]oxy}-5-nitrobenzoic acid |
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 | 06C | Name: | Iodomethane | Formula: | C H3 I | SMILES: | IC | InChi: | InChI=1S/CH3I/c1-2/h1H3 | Synonyms: | Methyl iodine | Definition date: | 2011-03-03 | Last modified: | 2021-03-01 | Identifier: | iodomethane |
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 | WPC | Name: | [29H,31H-phthalocyaninato(2-)-kappa~4~N~29~,N~30~,N~31~,N~32~]iron | Formula: | C32 H16 Fe N8 | SMILES: | N1=C5c%12c(C=4N=C8c%11ccccc%11C7=NC%10=[N+]6C(=Nc3n(c1c2ccccc23)[Fe]6([N+]=45)N78)c9ccccc9%10)cccc%12 | InChi: | InChI=1S/C32H16N8.Fe/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25 | Synonyms: | Phthalocyanine containing Fe | Definition date: | 2013-03-27 | Last modified: | 2021-03-01 | Release date: | 2014-01-29 | Identifier: | [29H,31H-phthalocyaninato(2-)-kappa~4~N~29~,N~30~,N~31~,N~32~]iron(2+) |
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 | 07L | Name: | 7-hydroxy-2H-chromen-2-one | Formula: | C9 H6 O3 | SMILES: | O=C2Oc1cc(O)ccc1C=C2 | InChi: | InChI=1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H | Synonyms: | 7-hydroxycoumarin | Definition date: | 2011-09-29 | Last modified: | 2021-03-01 | Identifier: | 7-hydroxy-2H-chromen-2-one |
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 | 08P | Name: | N-(carboxycarbonyl)-D-cysteine | Formula: | C5 H7 N O5 S | SMILES: | O=C(C(=O)O)NC(C(=O)O)CS | InChi: | InChI=1S/C5H7NO5S/c7-3(5(10)11)6-2(1-12)4(8)9/h2,12H,1H2,(H,6,7)(H,8,9)(H,10,11)/t2-/m1/s1 | Synonyms: | N-oxalyl-D-cysteine | Definition date: | 2011-10-17 | Last modified: | 2021-03-01 | Identifier: | N-(carboxycarbonyl)-D-cysteine |
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 | WR7 | Name: | 2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl [(1R)-2,2,2-trichloro-1-(pyrimidin-2-ylamino)ethyl]carbamate | Formula: | C13 H14 Cl3 N7 O4 | SMILES: | ClC(Cl)(Cl)C(Nc1ncccn1)NC(=O)OCCn2c(cnc2C)[N+]([O-])=O | InChi: | InChI=1S/C13H14Cl3N7O4/c1-8-19-7-9(23(25)26)22(8)5-6-27-12(24)21-10(13(14,15)16)20-11-17-3-2-4-18-11/h2-4,7,10H,5-6H2,1H3,(H,21,24)(H,17,18,20)/t10-/m1/s1 | Synonyms: | apcin | Definition date: | 2013-10-22 | Last modified: | 2021-03-01 | Release date: | 2014-08-20 | Identifier: | 2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl [(1R)-2,2,2-trichloro-1-(pyrimidin-2-ylamino)ethyl]carbamate |
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 | 08Y | Name: | bromoergocryptine | Formula: | C32 H40 Br N5 O5 | SMILES: | Brc7nc6cccc5C4=CC(C(=O)NC1(OC3(O)N(C1=O)C(C(=O)N2CCCC23)CC(C)C)C(C)C)CN(C)C4Cc7c56 | InChi: | InChI=1S/C32H40BrN5O5/c1-16(2)12-24-29(40)37-11-7-10-25(37)32(42)38(24)30(41)31(43-32,17(3)4)35-28(39)18-13-20-19-8-6-9-22-26(19)21(27(33)34-22)14-23(20)36(5)15-18/h6,8-9,13,16-18,23-25,34,42H,7,10-12,14-15H2,1-5H3,(H,35,39)/t18-,23-,24+,25+,31-,32+/m1/s1 | Synonyms: | bromocriptine | Definition date: | 2011-10-31 | Last modified: | 2021-03-01 | Identifier: | (5alpha,5'beta)-2-bromo-12'-hydroxy-5'-(2-methylpropyl)-3',6',18-trioxo-2'-(propan-2-yl)ergotaman |
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 | 097 | Name: | (2S,3R)-N~4~-[(1S)-2,2-dimethyl-1-(methylcarbamoyl)propyl]-N~1~,2-dihydroxy-3-(2-methylpropyl)butanediamide | Formula: | C15 H29 N3 O5 | SMILES: | CNC(=O)[CH](NC(=O)[CH](CC(C)C)[CH](O)C(=O)NO)C(C)(C)C | InChi: | InChI=1S/C15H29N3O5/c1-8(2)7-9(10(19)13(21)18-23)12(20)17-11(14(22)16-6)15(3,4)5/h8-11,19,23H,7H2,1-6H3,(H,16,22)(H,17,20)(H,18,21)/t9-,10+,11-/m1/s1 | Synonyms: | MARIMASTAT | Definition date: | 2003-10-16 | Last modified: | 2021-03-01 | Identifier: | (2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxo-butan-2-yl]-N',3-dihydroxy-2-(2-methylpropyl)butanediamide |
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 | 09L | Name: | 4-(3-{[4-(cyclopropylcarbonyl)piperazin-1-yl]carbonyl}-4-fluorobenzyl)phthalazin-1(2H)-one | Formula: | C24 H23 F N4 O3 | SMILES: | O=C(N4CCN(C(=O)c1c(F)ccc(c1)CC3=NNC(=O)c2c3cccc2)CC4)C5CC5 | InChi: | InChI=1S/C24H23FN4O3/c25-20-8-5-15(14-21-17-3-1-2-4-18(17)22(30)27-26-21)13-19(20)24(32)29-11-9-28(10-12-29)23(31)16-6-7-16/h1-5,8,13,16H,6-7,9-12,14H2,(H,27,30) | Synonyms: | Olaparib | Definition date: | 2011-11-03 | Last modified: | 2021-03-01 | Identifier: | 4-(3-{[4-(cyclopropylcarbonyl)piperazin-1-yl]carbonyl}-4-fluorobenzyl)phthalazin-1(2H)-one |
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 | 09N | Name: | (11Z,14Z)-N-[(2S,3S,4R)-1-(alpha-D-galactopyranosyloxy)-3,4-dihydroxyoctadecan-2-yl]icosa-11,14-dienamide | Formula: | C44 H83 N O9 | SMILES: | O=C(NC(COC1OC(C(O)C(O)C1O)CO)C(O)C(O)CCCCCCCCCCCCCC)CCCCCCCCCC=C/CC=C/CCCCC | InChi: | InChI=1S/C44H83NO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-39(48)45-36(35-53-44-43(52)42(51)41(50)38(34-46)54-44)40(49)37(47)32-30-28-26-24-22-16-14-12-10-8-6-4-2/h11,13,17-18,36-38,40-44,46-47,49-52H,3-10,12,14-16,19-35H2,1-2H3,(H,45,48)/b13-11-,18-17-/t36-,37+,38+,40-,41-,42-,43+,44-/m0/s1 | Synonyms: | C20:2-alpha-galactosylceramide | Definition date: | 2011-11-04 | Last modified: | 2021-03-01 | Identifier: | (11Z,14Z)-N-[(2S,3S,4R)-1-(alpha-D-galactopyranosyloxy)-3,4-dihydroxyoctadecan-2-yl]icosa-11,14-dienamide |
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 | WSK | Name: | (2S)-1-(3,6-DIBROMO-9H-CARBAZOL-9-YL)-3-(DIMETHYLAMINO)PROPAN-2-OL | Formula: | C17 H18 Br2 N2 O | SMILES: | Brc3cc2c1cc(Br)ccc1n(c2cc3)CC(O)CN(C)C | InChi: | InChI=1S/C17H18Br2N2O/c1-20(2)9-13(22)10-21-16-5-3-11(18)7-14(16)15-8-12(19)4-6-17(15)21/h3-8,13,22H,9-10H2,1-2H3/t13-/m0/s1 | Synonyms: | (S)-WISKOSTATIN | Definition date: | 2004-06-01 | Last modified: | 2021-03-01 | Identifier: | (2S)-1-(3,6-dibromo-9H-carbazol-9-yl)-3-(dimethylamino)propan-2-ol |
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 | WUL | Name: | 8-BROMANYL-2-[[(3S)-3-OXIDANYLPYRROLIDIN-1-YL]METHYL]-3H-[1]BENZOFURO[3,2-D]PYRIMIDIN-4-ONE | Formula: | C15 H14 Br N3 O3 | SMILES: | Brc4cc3c(oc1c3N=C(NC1=O)CN2CCC(O)C2)cc4 | InChi: | InChI=1S/C15H14BrN3O3/c16-8-1-2-11-10(5-8)13-14(22-11)15(21)18-12(17-13)7-19-4-3-9(20)6-19/h1-2,5,9,20H,3-4,6-7H2,(H,17,18,21)/t9-/m0/s1 | Synonyms: | (S)-8-BROMO-2-((3-HYDROXYPYRROLIDIN-1-YL)METHYL) | Definition date: | 2012-03-20 | Last modified: | 2021-03-01 | Identifier: | 8-bromo-2-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}[1]benzofuro[3,2-d]pyrimidin-4(3H)-one |
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 | 0CZ | Name: | 4,4'-(1,1,1,3,3,3-hexafluoropropane-2,2-diyl)diphenol | Formula: | C15 H10 F6 O2 | SMILES: | FC(F)(F)C(c1ccc(O)cc1)(c2ccc(O)cc2)C(F)(F)F | InChi: | InChI=1S/C15H10F6O2/c16-14(17,18)13(15(19,20)21,9-1-5-11(22)6-2-9)10-3-7-12(23)8-4-10/h1-8,22-23H | Synonyms: | BISPHENOL AF | Definition date: | 2011-12-13 | Last modified: | 2021-03-01 | Identifier: | 4,4'-(1,1,1,3,3,3-hexafluoropropane-2,2-diyl)diphenol |
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 | 0DB | Name: | N-({1-[(2S)-2-carboxy-4-phenylbutyl]cyclopentyl}carbonyl)-L-tryptophan | Formula: | C28 H32 N2 O5 | SMILES: | O=C(O)C(CCc1ccccc1)CC4(C(=O)NC(C(=O)O)Cc3c2ccccc2nc3)CCCC4 | InChi: | InChI=1S/C28H32N2O5/c31-25(32)20(13-12-19-8-2-1-3-9-19)17-28(14-6-7-15-28)27(35)30-24(26(33)34)16-21-18-29-23-11-5-4-10-22(21)23/h1-5,8-11,18,20,24,29H,6-7,12-17H2,(H,30,35)(H,31,32)(H,33,34)/t20-,24+/m1/s1 | Synonyms: | CCT | Definition date: | 2008-11-12 | Last modified: | 2021-03-01 | Identifier: | N-({1-[(2S)-2-carboxy-4-phenylbutyl]cyclopentyl}carbonyl)-L-tryptophan |
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 | 0DS | Name: | N-{(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl}-L-leucyl-L-phenylalaninamide | Formula: | C23 H36 N4 O5 | SMILES: | O=C(NO)CC(C(=O)NC(C(=O)NC(C(=O)N)Cc1ccccc1)CC(C)C)CC(C)C | InChi: | InChI=1S/C23H36N4O5/c1-14(2)10-17(13-20(28)27-32)22(30)26-19(11-15(3)4)23(31)25-18(21(24)29)12-16-8-6-5-7-9-16/h5-9,14-15,17-19,32H,10-13H2,1-4H3,(H2,24,29)(H,25,31)(H,26,30)(H,27,28)/t17-,18+,19+/m1/s1 | Synonyms: | ICI U24522 | Definition date: | 2008-11-10 | Last modified: | 2021-03-01 | Identifier: | N-{(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl}-L-leucyl-L-phenylalaninamide |
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 | 0E9 | Name: | benzyl [(1R,4S,6S,9R)-4,6-dibenzyl-5-hydroxy-1,9-bis(1-methylethyl)-2,8,11-trioxo-13-phenyl-12-oxa-3,7,10-triazatridec-1-yl]carbamate | Formula: | C43 H52 N4 O7 | SMILES: | O=C(OCc1ccccc1)NC(C(=O)NC(Cc2ccccc2)C(O)C(NC(=O)C(NC(=O)OCc3ccccc3)C(C)C)Cc4ccccc4)C(C)C | InChi: | InChI=1S/C43H52N4O7/c1-29(2)37(46-42(51)53-27-33-21-13-7-14-22-33)40(49)44-35(25-31-17-9-5-10-18-31)39(48)36(26-32-19-11-6-12-20-32)45-41(50)38(30(3)4)47-43(52)54-28-34-23-15-8-16-24-34/h5-24,29-30,35-39,48H,25-28H2,1-4H3,(H,44,49)(H,45,50)(H,46,51)(H,47,52)/t35-,36-,37-,38-/m0/s1 | Synonyms: | A-74704 | Definition date: | 2008-11-07 | Last modified: | 2021-03-01 | Identifier: | benzyl [(1R,4S,6S,9R)-4,6-dibenzyl-5-hydroxy-1,9-bis(1-methylethyl)-2,8,11-trioxo-13-phenyl-12-oxa-3,7,10-triazatridec-1-yl]carbamate (non-preferred name) |
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 | 0ET | Name: | [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(3R)-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-4-[[3-oxidanylidene-3-[2-[(2R)-2-oxidanylundecyl]sulfanylethylamino]propyl]amino]butyl] hydrogen phosphate | Formula: | C32 H58 N7 O17 P3 S | SMILES: | O=C(NCCSCC(O)CCCCCCCCC)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O | InChi: | InChI=1S/C32H58N7O17P3S/c1-4-5-6-7-8-9-10-11-21(40)17-60-15-14-34-23(41)12-13-35-30(44)27(43)32(2,3)18-53-59(50,51)56-58(48,49)52-16-22-26(55-57(45,46)47)25(42)31(54-22)39-20-38-24-28(33)36-19-37-29(24)39/h19-22,25-27,31,40,42-43H,4-18H2,1-3H3,(H,34,41)(H,35,44)(H,48,49)(H,50,51)(H2,33,36,37)(H2,45,46,47)/t21-,22-,25-,26-,27+,31-/m1/s1 | Synonyms: | undecan-2-one-CoA | Definition date: | 2012-08-08 | Last modified: | 2021-03-01 | Release date: | 2012-08-24 | Identifier: | [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl (3R)-3-hydroxy-4-({3-[(2-{[(2R)-2-hydroxyundecyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl dihydrogen diphosphate (non-preferred name) |
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 | MC5 | Name: | (5S)-5-({6-[(2-fluorobenzyl)oxy]naphthalen-2-yl}methyl)-1,3-thiazolidine-2,4-dione | Formula: | C21 H16 F N O3 S | SMILES: | Fc1ccccc1COc3ccc2cc(ccc2c3)CC4SC(=O)NC4=O | InChi: | InChI=1S/C21H16FNO3S/c22-18-4-2-1-3-16(18)12-26-17-8-7-14-9-13(5-6-15(14)11-17)10-19-20(24)23-21(25)27-19/h1-9,11,19H,10,12H2,(H,23,24,25)/t19-/m0/s1 | Synonyms: | Netoglitazone | Definition date: | 2011-06-22 | Last modified: | 2021-03-01 | Identifier: | (5S)-5-({6-[(2-fluorobenzyl)oxy]naphthalen-2-yl}methyl)-1,3-thiazolidine-2,4-dione |
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 | MC8 | Name: | 2-({[(1Z)-1-(2-amino-1,3-thiazol-4-yl)-2-{[(1S)-2-{[(3R,5Z)-3-{4-[(2R)-2,3-dihydroxypropyl]-3-(4,5-dihydroxypyridin-2-yl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl}-3-hydroxy-1,2,3lambda~4~,4-dioxathiazolidin-5-ylidene]amino}-1-formylethyl]amino}-2-oxoethylidene]amino}oxy)-2-methylpropanoic acid | Formula: | C23 H28 N10 O13 S2 | SMILES: | O=C(O)C(ON=C(c1nc(sc1)N)C(=O)NC(C=O)C/N=C4OOS(O)(N3N=C(c2ncc(O)c(O)c2)N(C3=O)CC(O)CO)N4)(C)C | InChi: | InChI=1S/C23H28N10O13S2/c1-23(2,19(40)41)45-30-16(13-9-47-20(24)28-13)18(39)27-10(7-34)4-26-21-31-48(43,46-44-21)33-22(42)32(6-11(36)8-35)17(29-33)12-3-14(37)15(38)5-25-12/h3,5,7,9-11,35-36,38,43H,4,6,8H2,1-2H3,(H2,24,28)(H,25,37)(H,26,31)(H,27,39)(H,40,41)/b30-16-/t10-,11+/m0/s1 | Synonyms: | MC-1 | Definition date: | 2010-10-26 | Last modified: | 2021-03-01 | Identifier: | 2-({[(1Z)-1-(2-amino-1,3-thiazol-4-yl)-2-{[(2S)-1-{[(3R,5Z)-3-{4-[(2R)-2,3-dihydroxypropyl]-3-(4,5-dihydroxypyridin-2-yl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl}-3-hydroxy-1,2,3lambda~4~,4-dioxathiazolidin-5-ylidene]amino}-3-oxopropan-2-yl]amino}-2-oxoethylidene]amino}oxy)-2-methylpropanoic acid |
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