 | | COF | | Name: | TRIFLUOROACETONYL COENZYME A | | Formula: | C24 H37 F3 N7 O17 P3 S | | SMILES: | FC(F)(F)C(=O)CSCCNC(=O)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/C24H37F3N7O17P3S/c1-23(2,18(38)21(39)30-4-3-14(36)29-5-6-55-8-13(35)24(25,26)27)9-48-54(45,46)51-53(43,44)47-7-12-17(50-52(40,41)42)16(37)22(49-12)34-11-33-15-19(28)31-10-32-20(15)34/h10-12,16-18,22,37-38H,3-9H2,1-2H3,(H,29,36)(H,30,39)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/t12-,16-,17-,18+,22-/m1/s1 | | Definition date: | 1999-07-08 | | Last modified: | 2011-06-04 | | Identifier: | [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl (3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3,3,3-trifluoro-2-oxopropyl)sulfanyl]ethyl}amino)propyl]amino}butyl dihydrogen diphosphate (non-preferred name) |
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 | | COO | | Name: | CROTONYL COENZYME A | | Formula: | C25 H40 N7 O17 P3 S | | SMILES: | O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O)/C=C/C | | InChi: | InChI=1S/C25H40N7O17P3S/c1-4-5-16(34)53-9-8-27-15(33)6-7-28-23(37)20(36)25(2,3)11-46-52(43,44)49-51(41,42)45-10-14-19(48-50(38,39)40)18(35)24(47-14)32-13-31-17-21(26)29-12-30-22(17)32/h4-5,12-14,18-20,24,35-36H,6-11H2,1-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/t14-,18-,19-,20?,24-/m1/s1 | | Definition date: | 2006-08-01 | | Last modified: | 2011-06-04 | | Identifier: | S-{(13R,15S)-17-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-9,13,15-trihydroxy-10,10-dimethyl-13,15-dioxido-4,8-dioxo-12,14,16-trioxa-3,7-diaza-13,15-diphosphaheptadec-1-yl} but-2-enethioate (non-preferred name) |
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 | | COR | | Name: | 2,4-DIAMINO-1,5-DIPHENYL-3-HYDROXYPENTANE | | Formula: | C17 H22 N2 O | | SMILES: | OC(C(N)Cc1ccccc1)C(N)Cc2ccccc2 | | InChi: | InChI=1S/C17H22N2O/c18-15(11-13-7-3-1-4-8-13)17(20)16(19)12-14-9-5-2-6-10-14/h1-10,15-17,20H,11-12,18-19H2/t15-,16-/m0/s1 | | Definition date: | 1999-07-08 | | Last modified: | 2011-06-04 | | Identifier: | 2,4-diamino-1,2,4,5-tetradeoxy-1,5-diphenyl-L-arabinitol |
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 | | COS | | Name: | COENZYME A PERSULFIDE | | Formula: | C21 H36 N7 O16 P3 S2 | | SMILES: | O=C(NCCSS)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/C21H36N7O16P3S2/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-49-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11-,14-,15-,16+,20-/m1/s1 | | Definition date: | 1999-07-08 | | Last modified: | 2011-06-04 | | Identifier: | [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl (3R)-4-({3-[(2-disulfanylethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl dihydrogen diphosphate (non-preferred name) |
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 | | COT | | Name: | COA-S-ACETYL TRYPTAMINE | | Formula: | C33 H48 N9 O17 P3 S | | SMILES: | O=C(NCCc2c1ccccc1nc2)CSCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC5OC(n4cnc3c(ncnc34)N)C(O)C5OP(=O)(O)O | | InChi: | InChI=1S/C33H48N9O17P3S/c1-33(2,28(46)31(47)37-10-8-23(43)36-11-12-63-15-24(44)35-9-7-19-13-38-21-6-4-3-5-20(19)21)16-56-62(53,54)59-61(51,52)55-14-22-27(58-60(48,49)50)26(45)32(57-22)42-18-41-25-29(34)39-17-40-30(25)42/h3-6,13,17-18,22,26-28,32,38,45-46H,7-12,14-16H2,1-2H3,(H,35,44)(H,36,43)(H,37,47)(H,51,52)(H,53,54)(H2,34,39,40)(H2,48,49,50)/t22-,26-,27-,28+,32-/m1/s1 | | Definition date: | 1999-07-08 | | Last modified: | 2011-06-04 | | Identifier: | [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl (3R)-3-hydroxy-17-(1H-indol-3-yl)-2,2-dimethyl-4,8,14-trioxo-12-thia-5,9,15-triazaheptadec-1-yl dihydrogen diphosphate (non-preferred name) |
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 | | COV | | Name: | (1S,3R,5Z,7E,14beta,17alpha)-17-[(2S,4S)-4-(2-hydroxy-2-methylpropyl)-2-methyltetrahydrofuran-2-yl]-9,10-secoandrosta-5,7,10-triene-1,3-diol | | Formula: | C28 H44 O4 | | SMILES: | OC(CC1CC(OC1)(C)C4CCC3C(=CC=C2/C(=C)C(O)CC(O)C2)CCCC34C)(C)C | | InChi: | InChI=1S/C28H44O4/c1-18-21(13-22(29)14-24(18)30)9-8-20-7-6-12-27(4)23(20)10-11-25(27)28(5)16-19(17-32-28)15-26(2,3)31/h8-9,19,22-25,29-31H,1,6-7,10-17H2,2-5H3/b20-8+,21-9-/t19-,22+,23-,24-,25-,27-,28-/m0/s1 | | Definition date: | 2008-04-11 | | Last modified: | 2011-06-04 | | Identifier: | (1S,3R,5Z,7E,14beta,17alpha)-17-[(2S,4S)-4-(2-hydroxy-2-methylpropyl)-2-methyltetrahydrofuran-2-yl]-9,10-secoandrosta-5,7,10-triene-1,3-diol |
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 | | COW | | Name: | Anthraniloyl-coenzyme A | | Formula: | C28 H41 N8 O17 P3 S | | SMILES: | O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O)c4ccccc4N | | InChi: | InChI=1S/C28H41N8O17P3S/c1-28(2,22(39)25(40)32-8-7-18(37)31-9-10-57-27(41)15-5-3-4-6-16(15)29)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)36-14-35-19-23(30)33-13-34-24(19)36/h3-6,13-14,17,20-22,26,38-39H,7-12,29H2,1-2H3,(H,31,37)(H,32,40)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/t17-,20-,21-,22+,26-/m1/s1 | | Definition date: | 2009-04-28 | | Last modified: | 2011-06-04 | | Identifier: | S-{(9R,13R,15S)-17-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-9,13,15-trihydroxy-10,10-dimethyl-13,15-dioxido-4,8-dioxo-12,14,16-trioxa-3,7-diaza-13,15-diphosphaheptadec-1-yl} 2-aminobenzenecarbothioate (non-preferred name) |
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 | | COZ | | Name: | COENZYME A | | Formula: | C21 H36 N7 O16 P3 S | | SMILES: | O=C(NCCS)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/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11-,14-,15-,16-,20-/m1/s1 | | Definition date: | 1999-07-08 | | Last modified: | 2011-06-04 | | Identifier: | [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl (3S)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)butyl dihydrogen diphosphate (non-preferred name) |
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 | | CPA | | Name: | 2'-DEOXYCYTIDINE-2'-DEOXYADENOSINE-3',5'-MONOPHOSPHATE | | Formula: | C19 H25 N8 O9 P | | SMILES: | O=C1N=C(N)C=CN1C5OC(CO)C(OP(=O)(O)OCC4OC(n3cnc2c(ncnc23)N)CC4O)C5 | | InChi: | InChI=1S/C19H25N8O9P/c20-13-1-2-26(19(30)25-13)15-4-10(11(5-28)34-15)36-37(31,32)33-6-12-9(29)3-14(35-12)27-8-24-16-17(21)22-7-23-18(16)27/h1-2,7-12,14-15,28-29H,3-6H2,(H,31,32)(H2,20,25,30)(H2,21,22,23)/t9-,10-,11+,12+,14+,15+/m0/s1 | | Definition date: | 1999-07-08 | | Last modified: | 2011-06-04 | | Identifier: | (2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1(2H)-yl)-2-(hydroxymethyl)tetrahydrofuran-3-yl [(2R,3S,5R)-5-(6-amino-9H-purin-9-yl)-3-hydroxytetrahydrofuran-2-yl]methyl hydrogen (R)-phosphate (non-preferred name) |
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 | | CQW | | Name: | 5-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine | | Formula: | C12 H11 Cl N6 | | SMILES: | Clc4c1c(ncnc1N3Cc2ncnc2CC3)nc4 | | InChi: | InChI=1S/C12H11ClN6/c13-7-3-14-11-10(7)12(18-6-17-11)19-2-1-8-9(4-19)16-5-15-8/h3,5-6H,1-2,4H2,(H,15,16)(H,14,17,18) | | Definition date: | 2008-04-15 | | Last modified: | 2011-06-04 | | Identifier: | 5-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine |
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 | | CRH | | Name: | 1,2-HYDRO-1-OXY-3,4-HYDRO-3-(1-METHOXY-2-OXY-3,4-DIHYDROXYPENTYL)-8,9-DIHYROXY-7-METHYLANTHRACENE | | Formula: | C21 H24 O7 | | SMILES: | O=C(C(O)C(O)C)C(OC)C3CC(=O)c2c(cc1ccc(c(O)c1c2O)C)C3 | | InChi: | InChI=1S/C21H24O7/c1-9-4-5-11-6-12-7-13(21(28-3)20(27)18(25)10(2)22)8-14(23)15(12)19(26)16(11)17(9)24/h4-6,10,13,18,21-22,24-26H,7-8H2,1-3H3/t10-,13-,18+,21+/m1/s1 | | Definition date: | 1999-07-08 | | Last modified: | 2011-06-04 | | Identifier: | (1S)-5-deoxy-1-C-[(2R)-5,10-dihydroxy-6-methyl-4-oxo-1,2,3,4-tetrahydroanthracen-2-yl]-1-O-methyl-D-xylulose |
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 | | CRL | | Name: | N-{(1R)-2-[(4-CYANO-1,1-DIOXIDOTETRAHYDRO-2H-THIOPYRAN-4-YL)AMINO]-2-OXO-1-[(TRIMETHYLSILYL)METHYL]ETHYL}MORPHOLINE-4-CARBOXAMIDE | | Formula: | C17 H30 N4 O5 S Si | | SMILES: | O=S2(=O)CCC(C#N)(NC(=O)C(NC(=O)N1CCOCC1)C[Si](C)(C)C)CC2 | | InChi: | InChI=1S/C17H30N4O5SSi/c1-28(2,3)12-14(19-16(23)21-6-8-26-9-7-21)15(22)20-17(13-18)4-10-27(24,25)11-5-17/h14H,4-12H2,1-3H3,(H,19,23)(H,20,22)/t14-/m0/s1 | | Definition date: | 2006-01-31 | | Last modified: | 2011-06-04 | | Identifier: | N-{(1R)-2-[(4-cyano-1,1-dioxidotetrahydro-2H-thiopyran-4-yl)amino]-2-oxo-1-[(trimethylsilyl)methyl]ethyl}morpholine-4-carboxamide |
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 | | CS8 | | Name: | 3-THIAOCTANOYL-COENZYME A | | Formula: | C28 H48 N7 O17 P3 S2 | | SMILES: | O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O)CSCCCCC | | InChi: | InChI=1S/C28H48N7O17P3S2/c1-4-5-6-10-56-13-19(37)57-11-9-30-18(36)7-8-31-26(40)23(39)28(2,3)14-49-55(46,47)52-54(44,45)48-12-17-22(51-53(41,42)43)21(38)27(50-17)35-16-34-20-24(29)32-15-33-25(20)35/h15-17,21-23,27,38-39H,4-14H2,1-3H3,(H,30,36)(H,31,40)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/t17-,21-,22-,23+,27-/m1/s1 | | Definition date: | 2003-05-12 | | Last modified: | 2011-06-04 | | Identifier: | S-{(9R,13S,15R)-17-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-9,13,15-trihydroxy-10,10-dimethyl-13,15-dioxido-4,8-dioxo-12,14,16-trioxa-3,7-diaza-13,15-diphosphaheptadec-1-yl} (pentylsulfanyl)ethanethioate (non-preferred name) |
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 | | CTC | | Name: | 7-CHLOROTETRACYCLINE | | Formula: | C22 H23 Cl N2 O8 | | SMILES: | Clc1c4c(c(O)cc1)C(=O)C3=C(O)C2(O)C(=O)C(=C(O)C(N(C)C)C2CC3C4(O)C)C(=O)N | | InChi: | InChI=1S/C22H23ClN2O8/c1-21(32)7-6-8-15(25(2)3)17(28)13(20(24)31)19(30)22(8,33)18(29)11(7)16(27)12-10(26)5-4-9(23)14(12)21/h4-5,7-8,15,26,28-29,32-33H,6H2,1-3H3,(H2,24,31)/t7-,8-,15-,21-,22-/m0/s1 | | Definition date: | 1999-07-08 | | Last modified: | 2011-06-04 | | Identifier: | (4S,4aS,5aS,6S,12aS)-7-chloro-4-(dimethylamino)-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide |
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 | | 9DP | | Name: | (3S)-6-(3-tert-butyl-5-{[(2,3-dichlorophenyl)carbamoyl]amino}-1H-pyrazol-1-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid | | Formula: | C24 H25 Cl2 N5 O3 | | SMILES: | Clc1cccc(c1Cl)NC(=O)Nc4cc(nn4c2ccc3c(c2)CC(C(=O)O)NC3)C(C)(C)C | | InChi: | InChI=1S/C24H25Cl2N5O3/c1-24(2,3)19-11-20(29-23(34)28-17-6-4-5-16(25)21(17)26)31(30-19)15-8-7-13-12-27-18(22(32)33)10-14(13)9-15/h4-9,11,18,27H,10,12H2,1-3H3,(H,32,33)(H2,28,29,34)/t18-/m0/s1 | | Definition date: | 2011-02-18 | | Last modified: | 2011-06-04 | | Identifier: | (3S)-6-(3-tert-butyl-5-{[(2,3-dichlorophenyl)carbamoyl]amino}-1H-pyrazol-1-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid |
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 | | CTP | | Name: | CYTIDINE-5'-TRIPHOSPHATE | | Formula: | C9 H16 N3 O14 P3 | | SMILES: | O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC2OC(N1C(=O)N=C(N)C=C1)C(O)C2O | | InChi: | InChI=1S/C9H16N3O14P3/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1 | | Definition date: | 1999-07-08 | | Last modified: | 2011-06-04 | | Identifier: | cytidine 5'-(tetrahydrogen triphosphate) |
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 | | CTY | | Name: | CLARITHROMYCIN | | Formula: | C38 H69 N O13 | | SMILES: | O=C3OC(CC)C(O)(C)C(O)C(C(=O)C(C)CC(OC)(C)C(OC1OC(C)CC(N(C)C)C1O)C(C(OC2OC(C(O)C(OC)(C2)C)C)C3C)C)C | | InChi: | InChI=1S/C38H69NO13/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)32(43)24(7)49-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3/t19-,20-,21+,22+,23-,24+,25+,26-,27+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1 | | Definition date: | 2001-09-18 | | Last modified: | 2011-06-04 | | Identifier: | (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-14-ethyl-12,13-dihydroxy-4-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyltetrahydro-2H-pyran-2-yl]oxy}-7-methoxy-3,5,7,9,11,13-hexamethyloxacyclotetradecane-2,10-dione (non-preferred name) |
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 | | CUZ | | Name: | (MU-4-SULFIDO)-TETRA-NUCLEAR COPPER ION | | Formula: | Cu4 S | | SMILES: | [Cu]|12|[Cu]|34|[Cu]5|[Cu]|1|3[S]245 | | InChi: | InChI=1S/4Cu.S | | Definition date: | 1999-11-02 | | Last modified: | 2011-06-04 |
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 | | CW1 | | Name: | Cotylenin A | | Formula: | C34 H52 O12 | | SMILES: | O=COCCC6(OC54OC6OC5C(O)C(OC3C1=C(C(C)C)CCC1(C=C2C(O)(COC)CCC2C(C)C3O)C)OC4COC)C | | InChi: | InChI=1S/C34H52O12/c1-18(2)20-8-10-31(4)14-22-21(9-11-33(22,38)16-40-7)19(3)25(36)27(24(20)31)43-29-26(37)28-34(23(42-29)15-39-6)45-30(44-28)32(5,46-34)12-13-41-17-35/h14,17-19,21,23,25-30,36-38H,8-13,15-16H2,1-7H3/b22-14+/t19-,21+,23+,25-,26-,27-,28-,29-,30+,31-,32+,33+,34-/m1/s1 | | Definition date: | 2008-08-26 | | Last modified: | 2011-06-04 | | Identifier: | 2-[(1S,2S,4S,5R,6R,8S,9S)-4-{[(4R,5R,6R,6aS,9R,9aE,10aR)-5,9-dihydroxy-9-(methoxymethyl)-6,10a-dimethyl-3-(1-methylethyl)-1,2,4,5,6,6a,7,8,9,10a-decahydrodicyclopenta[a,d][8]annulen-4-yl]oxy}-5-hydroxy-2-(methoxymethyl)-9-methyl-3,7,10,11-tetraoxatricyclo[6.2.1.0~1,6~]undec-9-yl]ethyl formate (non-preferred name) |
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 | | CXY | | Name: | CYTIDINE-5'-DIPHOSPHO-BETA-D-XYLOSE | | Formula: | C14 H23 N3 O15 P2 | | SMILES: | O=P(OC1OCC(O)C(O)C1O)(O)OP(=O)(O)OCC3OC(N2C=CC(=NC2=O)N)C(O)C3O | | InChi: | InChI=1S/C14H23N3O15P2/c15-7-1-2-17(14(23)16-7)12-10(21)9(20)6(30-12)4-29-33(24,25)32-34(26,27)31-13-11(22)8(19)5(18)3-28-13/h1-2,5-6,8-13,18-22H,3-4H2,(H,24,25)(H,26,27)(H2,15,16,23)/t5-,6-,8+,9-,10-,11-,12-,13-/m1/s1 | | Definition date: | 2005-01-04 | | Last modified: | 2011-06-04 | | Identifier: | [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3R,4S,5R)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl dihydrogen diphosphate (non-preferred name) |
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 | | CYE | | Name: | 45-(3-AMINOPROPYL)-5,11,22,28,34-PENTAMETHYL-3,9,15,20,26,32,38,43-OCTAOXO-2,5,8,14,19,22,25,28,31,34,37,42,45,48-TETRADECAAZA-11-AZONIAHEPTACYCLO[42.2.1.1~4,7~.1~10,13~.1~21,24~.1~27,30~.1~33,36~]DOPENTACONTA-1(46),4(52),6,10(51),12,21(50),23,27(49),29,33(48),35,44(47)-DODECAENE | | Formula: | C45 H55 N16 O8 | | SMILES: | O=C6Nc1cc(n(c1)C)C(=O)Nc2cc(n(c2)C)C(=O)NCCCC(=O)Nc3c[n+](c(c3)C(=O)Nc4cc(n(c4)C)C(=O)Nc5cc(n(c5)CCCN)C(=O)NCCCC(=O)Nc7nc6n(c7)C)C | | InChi: | InChI=1S/C45H54N16O8/c1-56-21-27-16-31(56)40(64)47-12-6-9-37(62)49-26-15-32(57(2)20-26)42(66)51-28-17-33(58(3)22-28)44(68)52-30-19-35(61(24-30)14-8-11-46)41(65)48-13-7-10-38(63)54-36-25-60(5)39(55-36)45(69)53-29-18-34(43(67)50-27)59(4)23-29/h15-25H,6-14,46H2,1-5H3,(H,47,64)(H,48,65)(H,49,62)(H,50,67)(H,51,66)(H,52,68)(H,53,69)(H,54,63)/p+1 | | Definition date: | 2003-06-23 | | Last modified: | 2011-06-04 | | Identifier: | (11S)-45-(3-aminopropyl)-5,11,22,28,34-pentamethyl-3,9,15,20,26,32,38,43-octaoxo-2,5,8,14,19,22,25,28,31,34,37,42,45,48-tetradecaaza-11-azoniaheptacyclo[42.2.1.1~4,7~.1~10,13~.1~21,24~.1~27,30~.1~33,36~]dopentaconta-1(46),4(52),6,10(51),12,21(50),23,27(49),29,33(48),35,44(47)-dodecaene |
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 | | CYU | | Name: | CALYCULIN A | | Formula: | C50 H81 N4 O15 P | | SMILES: | N#CC=C(/C=C/C=C(/C(=C/C(C)C(O)C(C)C(O)CC(OC)C3OC1(OC(C(C(O)C1)C)CC=Cc2nc(oc2)C(C)CCNC(=O)C(O)C(O)C(N(C)C)COC)C(C3OP(=O)(O)O)(C)C)C)C)C | | InChi: | InChI=1S/C50H81N4O15P/c1-29(20-22-51)16-14-17-30(2)32(4)24-33(5)42(57)35(7)38(55)25-41(65-13)45-46(69-70(61,62)63)49(8,9)50(68-45)26-39(56)34(6)40(67-50)19-15-18-36-27-66-48(53-36)31(3)21-23-52-47(60)44(59)43(58)37(28-64-12)54(10)11/h14-18,20,24,27,31,33-35,37-46,55-59H,19,21,23,25-26,28H2,1-13H3,(H,52,60)(H2,61,62,63)/b16-14+,18-15+,29-20-,30-17+,32-24+/t31-,33+,34-,35-,37?,38-,39+,40-,41-,42+,43?,44?,45+,46-,50+/m0/s1 | | Definition date: | 2002-01-16 | | Last modified: | 2011-06-04 | | Identifier: | (2R,3R,5R,7S,8S,9R)-2-[(1S,3S,4S,5R,6R,7E,9E,11E,13Z)-14-cyano-3,5-dihydroxy-1-methoxy-4,6,8,9,13-pentamethyltetradeca-7,9,11,13-tetraen-1-yl]-7-[(2E)-3-{2-[(1S)-3-{[4-(dimethylamino)-2,3-dihydroxy-5-methoxypentanoyl]amino}-1-methylpropyl]-1,3-oxazol-4-yl}prop-2-en-1-yl]-9-hydroxy-4,4,8-trimethyl-1,6-dioxaspiro[4.5]dec-3-yl dihydrogen phosphate (non-preferred name) |
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 | | CZ3 | | Name: | 1,1'-{hexa-2,4-diyne-1,6-diylbis[oxy{(2S,3R)-2-[(N-methyl-L-alanyl)amino]-1-oxobutane-3,1-diyl}(2S)pyrrolidine-1,2-diylmethanediyl]}bis[5-(phenylsulfanyl)-1H-tetrazole] | | Formula: | C46 H60 N14 O6 S2 | | SMILES: | O=C(N3C(Cn2nnnc2Sc1ccccc1)CCC3)C(NC(=O)C(NC)C)C(OCC#CC#CCOC(C)C(NC(=O)C(NC)C)C(=O)N4CCCC4Cn6nnnc6Sc5ccccc5)C | | InChi: | InChI=1S/C46H60N14O6S2/c1-31(47-5)41(61)49-39(43(63)57-25-17-19-35(57)29-59-45(51-53-55-59)67-37-21-11-9-12-22-37)33(3)65-27-15-7-8-16-28-66-34(4)40(50-42(62)32(2)48-6)44(64)58-26-18-20-36(58)30-60-46(52-54-56-60)68-38-23-13-10-14-24-38/h9-14,21-24,31-36,39-40,47-48H,17-20,25-30H2,1-6H3,(H,49,61)(H,50,62)/t31-,32-,33+,34+,35-,36-,39-,40-/m0/s1 | | Definition date: | 2009-03-04 | | Last modified: | 2011-06-04 | | Identifier: | 1,1'-{hexa-2,4-diyne-1,6-diylbis[oxy{(2S,3R)-2-[(N-methyl-L-alanyl)amino]-1-oxobutane-3,1-diyl}(2S)pyrrolidine-1,2-diylmethanediyl]}bis[5-(phenylsulfanyl)-1H-tetrazole] |
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 | | D1S | | Name: | (4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-{[3-(dimethylamino)propyl]amino}-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl carbamate | | Formula: | C33 H50 N4 O8 | | SMILES: | O=C1C(NCCCN(C)C)=C2C(=O)C(=C1)NC(=O)C(=CC=CC(OC)C(OC(=O)N)C(=CC(C)C(O)C(OC)CC(C)C2)C)C | | InChi: | InChI=1S/C33H50N4O8/c1-19-15-23-28(35-13-10-14-37(5)6)25(38)18-24(30(23)40)36-32(41)20(2)11-9-12-26(43-7)31(45-33(34)42)22(4)17-21(3)29(39)27(16-19)44-8/h9,11-12,17-19,21,26-27,29,31,35,39H,10,13-16H2,1-8H3,(H2,34,42)(H,36,41)/b12-9-,20-11+,22-17+/t19-,21+,26+,27+,29-,31+/m1/s1 | | Definition date: | 2010-12-29 | | Last modified: | 2011-06-04 | | Identifier: | (4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-{[3-(dimethylamino)propyl]amino}-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl carbamate |
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 | | D1U | | Name: | 4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]-2-{[2-(methylsulfanyl)ethyl]amino}benzamide | | Formula: | C20 H23 F3 N4 O2 S | | SMILES: | FC(F)(F)c2nn(c1c2C(=O)CC(C1)(C)C)c3ccc(C(=O)N)c(NCCSC)c3 | | InChi: | InChI=1S/C20H23F3N4O2S/c1-19(2)9-14-16(15(28)10-19)17(20(21,22)23)26-27(14)11-4-5-12(18(24)29)13(8-11)25-6-7-30-3/h4-5,8,25H,6-7,9-10H2,1-3H3,(H2,24,29) | | Definition date: | 2010-12-29 | | Last modified: | 2011-06-04 | | Identifier: | 4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]-2-{[2-(methylsulfanyl)ethyl]amino}benzamide |
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