| Q80 | 表記: | 2-({[(2R,4S)-2-[2-(4-chlorophenyl)ethyl]-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl}sulfanyl)-5-(trifluoromethyl)pyridine | 組成式: | C22 H21 Cl F3 N3 O2 S | SMILES: | FC(F)(F)c1ccc(nc1)SCC2OC(OC2)(Cn3cncc3)CCc4ccc(Cl)cc4 | InChi: | InChI=1S/C22H21ClF3N3O2S/c23-18-4-1-16(2-5-18)7-8-21(14-29-10-9-27-15-29)30-12-19(31-21)13-32-20-6-3-17(11-28-20)22(24,25)26/h1-6,9-11,15,19H,7-8,12-14H2/t19-,21+/m0/s1 | 定義日: | 2009-06-04 | 最終更新日: | 2011-06-04 | 識別子(ID): | 2-({[(2R,4S)-2-[2-(4-chlorophenyl)ethyl]-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl}sulfanyl)-5-(trifluoromethyl)pyridine |
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| QJZ | 表記: | N-{6-[2-(methylsulfanyl)pyrimidin-4-yl]-1,3-benzothiazol-2-yl}acetamide | 組成式: | C14 H12 N4 O S2 | SMILES: | O=C(Nc1nc2ccc(cc2s1)c3nc(SC)ncc3)C | InChi: | InChI=1S/C14H12N4OS2/c1-8(19)16-14-18-11-4-3-9(7-12(11)21-14)10-5-6-15-13(17-10)20-2/h3-7H,1-2H3,(H,16,18,19) | 定義日: | 2011-02-15 | 最終更新日: | 2011-06-04 | 識別子(ID): | N-{6-[2-(methylsulfanyl)pyrimidin-4-yl]-1,3-benzothiazol-2-yl}acetamide |
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| AAT | 表記: | S-ADENOSYL-1,8-DIAMINO-3-THIOOCTANE | 組成式: | C18 H29 N7 O3 S | SMILES: | n2c1c(ncnc1n(c2)C3OC(C(O)C3O)CS/C(=C/CN)CCCCCN)N | InChi: | InChI=1S/C18H29N7O3S/c19-6-3-1-2-4-11(5-7-20)29-8-12-14(26)15(27)18(28-12)25-10-24-13-16(21)22-9-23-17(13)25/h5,9-10,12,14-15,18,26-27H,1-4,6-8,19-20H2,(H2,21,22,23)/t12-,14-,15-,18-/m1/s1 | 定義日: | 2001-08-10 | 最終更新日: | 2011-06-04 | 識別子(ID): | 5'-S-[(1E)-6-amino-1-(2-aminoethylidene)hexyl]-5'-thioadenosine |
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| BYG | 表記: | L-gamma-glutamyl-S-{(4R)-4-[(6-hydroxyhexyl)sulfanyl]-7-nitro-4,5-dihydro-2,1,3-benzoxadiazol-4-yl}-L-cysteinylglycine | 組成式: | C22 H32 N6 O10 S2 | SMILES: | O=C(O)C(N)CCC(=O)NC(C(=O)NCC(=O)O)CSC1(SCCCCCCO)c2nonc2C(=CC1)[N+]([O-])=O | InChi: | InChI=1S/C22H32N6O10S2/c23-13(21(34)35)5-6-16(30)25-14(20(33)24-11-17(31)32)12-40-22(39-10-4-2-1-3-9-29)8-7-15(28(36)37)18-19(22)27-38-26-18/h7,13-14,29H,1-6,8-12,23H2,(H,24,33)(H,25,30)(H,31,32)(H,34,35)/t13-,14-,22+/m0/s1 | 定義日: | 2009-04-08 | 最終更新日: | 2011-06-04 | 識別子(ID): | L-gamma-glutamyl-S-{(4R)-4-[(6-hydroxyhexyl)sulfanyl]-7-nitro-4,5-dihydro-2,1,3-benzoxadiazol-4-yl}-L-cysteinylglycine |
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| BYM | 表記: | (5E)-5-[(2,2-DIFLUORO-1,3-BENZODIOXOL-5-YL)METHYLENE]-1,3-THIAZOLIDINE-2,4-DIONE | 組成式: | C11 H5 F2 N O4 S | SMILES: | O=C1C(SC(=O)N1)=Cc3ccc2OC(F)(F)Oc2c3 | InChi: | InChI=1S/C11H5F2NO4S/c12-11(13)17-6-2-1-5(3-7(6)18-11)4-8-9(15)14-10(16)19-8/h1-4H,(H,14,15,16)/b8-4- | 定義日: | 2005-07-05 | 最終更新日: | 2011-06-04 | 識別子(ID): | (5Z)-5-[(2,2-difluoro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidine-2,4-dione |
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| C0M | 表記: | N-{3-CYANO-6-[3-(1-PIPERIDINYL)PROPANOYL]-4,5,6,7-TETRAHYDROTHIENO[2,3-C]PYRIDIN-2-YL}1-NAPHTHALENECARBOXAMIDE | 組成式: | C27 H28 N4 O2 S | SMILES: | O=C(N4CCc1c(sc(c1C#N)NC(=O)c3c2ccccc2ccc3)C4)CCN5CCCCC5 | InChi: | InChI=1S/C27H28N4O2S/c28-17-23-21-11-16-31(25(32)12-15-30-13-4-1-5-14-30)18-24(21)34-27(23)29-26(33)22-10-6-8-19-7-2-3-9-20(19)22/h2-3,6-10H,1,4-5,11-16,18H2,(H,29,33) | 定義日: | 2006-12-04 | 最終更新日: | 2011-06-04 | 識別子(ID): | N-[3-cyano-6-(3-piperidin-1-ylpropanoyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]naphthalene-1-carboxamide |
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| C1T | 表記: | S-[(1S,6R)-3,6-dihydroxy-4-methyl-2,5-dioxocyclohex-3-en-1-yl]-L-cysteine | 組成式: | C10 H13 N O6 S | SMILES: | CC1=C(O)C(=O)[CH](SC[CH](N)C(O)=O)[CH](O)C1=O | InChi: | InChI=1S/C10H13NO6S/c1-3-5(12)7(14)9(8(15)6(3)13)18-2-4(11)10(16)17/h4,7,9,13-14H,2,11H2,1H3,(H,16,17)/t4-,7+,9-/m0/s1 | 定義日: | 2009-12-07 | 最終更新日: | 2011-06-04 | 識別子(ID): | (2R)-2-azanyl-3-[(1S,6R)-3,6-dihydroxy-4-methyl-2,5-dioxo-cyclohex-3-en-1-yl]sulfanyl-propanoic acid |
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| C3Y | 表記: | S-[(1S)-1-HYDROXY-1-(HYDROXYAMINO)ETHYL]-L-CYSTEINE | 組成式: | C5 H12 N2 O4 S | SMILES: | O=C(O)C(N)CSC(O)(NO)C | InChi: | InChI=1S/C5H12N2O4S/c1-5(10,7-11)12-2-3(6)4(8)9/h3,7,10-11H,2,6H2,1H3,(H,8,9)/t3-,5-/m0/s1 | 定義日: | 2007-04-02 | 最終更新日: | 2011-06-04 | 識別子(ID): | S-[(1S)-1-hydroxy-1-(hydroxyamino)ethyl]-L-cysteine |
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| C53 | 表記: | 2-IMINO-5-(1-PYRIDIN-2-YL-METH-(E)-YLIDENE)-1,3-THIAZOLIDIN-4-ONE | 組成式: | C9 H7 N3 O S | SMILES: | O=C1C(/SC(=[N@H])N1)=Cc2ncccc2 | InChi: | InChI=1S/C9H7N3OS/c10-9-12-8(13)7(14-9)5-6-3-1-2-4-11-6/h1-5H,(H2,10,12,13)/b7-5+ | 定義日: | 2007-05-14 | 最終更新日: | 2011-06-04 | 識別子(ID): | (2Z,5E)-2-imino-5-(pyridin-2-ylmethylidene)-1,3-thiazolidin-4-one |
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| C62 | 表記: | 4-{5-[(Z)-(2,4-DIOXO-1,3-THIAZOLIDIN-5-YLIDENE)METHYL]FURAN-2-YL}BENZENESULFONAMIDE | 組成式: | C14 H10 N2 O5 S2 | SMILES: | O=C1C(SC(=O)N1)=Cc3oc(c2ccc(cc2)S(=O)(=O)N)cc3 | InChi: | InChI=1S/C14H10N2O5S2/c15-23(19,20)10-4-1-8(2-5-10)11-6-3-9(21-11)7-12-13(17)16-14(18)22-12/h1-7H,(H2,15,19,20)(H,16,17,18)/b12-7- | 定義日: | 2007-04-30 | 最終更新日: | 2011-06-04 | 識別子(ID): | 4-{5-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl}benzenesulfonamide |
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| C75 | 表記: | 4-{5-[(Z)-(2-IMINO-4-OXO-1,3-THIAZOLIDIN-5-YLIDENE)METHYL]-2-FURYL}-N-METHYLBENZENESULFONAMIDE | 組成式: | C15 H13 N3 O4 S2 | SMILES: | O=C1C(SC(=[N@H])N1)=Cc3oc(c2ccc(cc2)S(=O)(=O)NC)cc3 | InChi: | InChI=1S/C15H13N3O4S2/c1-17-24(20,21)11-5-2-9(3-6-11)12-7-4-10(22-12)8-13-14(19)18-15(16)23-13/h2-8,17H,1H3,(H2,16,18,19)/b13-8- | 定義日: | 2007-04-27 | 最終更新日: | 2011-06-04 | 識別子(ID): | 4-(5-{(Z)-[(2E)-2-imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl}furan-2-yl)-N-methylbenzenesulfonamide |
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| C85 | 表記: | 4-{5-[(Z)-(2-IMINO-4-OXO-1,3-THIAZOLIDIN-5-YLIDENE)METHYL]FURAN-2-YL}BENZENESULFONAMIDE | 組成式: | C14 H11 N3 O4 S2 | SMILES: | O=C1C(SC(=[N@H])N1)=Cc3oc(c2ccc(cc2)S(=O)(=O)N)cc3 | InChi: | InChI=1S/C14H11N3O4S2/c15-14-17-13(18)12(22-14)7-9-3-6-11(21-9)8-1-4-10(5-2-8)23(16,19)20/h1-7H,(H2,15,17,18)(H2,16,19,20)/b12-7- | 定義日: | 2007-04-27 | 最終更新日: | 2011-06-04 | 識別子(ID): | 4-(5-{(Z)-[(2E)-2-imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl}furan-2-yl)benzenesulfonamide |
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| C94 | 表記: | 4-{5-[(Z)-(2-IMINO-4-OXO-1,3-THIAZOLIDIN-5-YLIDENE)METHYL]FURAN-2-YL}-2-(TRIFLUOROMETHYL)BENZENESULFONAMIDE | 組成式: | C15 H10 F3 N3 O4 S2 | SMILES: | O=C1C(SC(=[N@H])N1)=Cc3oc(c2ccc(c(c2)C(F)(F)F)S(=O)(=O)N)cc3 | InChi: | InChI=1S/C15H10F3N3O4S2/c16-15(17,18)9-5-7(1-4-12(9)27(20,23)24)10-3-2-8(25-10)6-11-13(22)21-14(19)26-11/h1-6H,(H2,19,21,22)(H2,20,23,24)/b11-6- | 定義日: | 2007-04-30 | 最終更新日: | 2011-06-04 | 識別子(ID): | 4-(5-{(Z)-[(2E)-2-imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl}furan-2-yl)-2-(trifluoromethyl)benzenesulfonamide |
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| C95 | 表記: | 4-{5-[(Z)-(2-IMINO-4-OXO-1,3-THIAZOLIDIN-5-YLIDENE)METHYL]FURAN-2-YL}BENZOIC ACID | 組成式: | C15 H10 N2 O4 S | SMILES: | O=C1C(SC(=[N@H])N1)=Cc3oc(c2ccc(C(=O)O)cc2)cc3 | InChi: | InChI=1S/C15H10N2O4S/c16-15-17-13(18)12(22-15)7-10-5-6-11(21-10)8-1-3-9(4-2-8)14(19)20/h1-7H,(H,19,20)(H2,16,17,18)/b12-7- | 定義日: | 2007-04-27 | 最終更新日: | 2011-06-04 | 識別子(ID): | 4-(5-{(Z)-[(2E)-2-imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl}furan-2-yl)benzoic acid |
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| C96 | 表記: | 4-{5-[(1Z)-1-(2-IMINO-4-OXO-1,3-THIAZOLIDIN-5-YLIDENE)ETHYL]-2-FURYL}BENZENESULFONAMIDE | 組成式: | C15 H13 N3 O4 S2 | SMILES: | O=C1C(SC(=[N@H])N1)=C(c3oc(c2ccc(cc2)S(=O)(=O)N)cc3)C | InChi: | InChI=1S/C15H13N3O4S2/c1-8(13-14(19)18-15(16)23-13)11-6-7-12(22-11)9-2-4-10(5-3-9)24(17,20)21/h2-7H,1H3,(H2,16,18,19)(H2,17,20,21)/b13-8- | 定義日: | 2007-04-30 | 最終更新日: | 2011-06-04 | 識別子(ID): | 4-(5-{(1Z)-1-[(2E)-2-imino-4-oxo-1,3-thiazolidin-5-ylidene]ethyl}furan-2-yl)benzenesulfonamide |
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| CDK | 表記: | 4-[4-(3,4-DIMETHYL-2-OXO-2,3-DIHYDRO-THIAZOL-5-YL)-PYRIMIDIN-2-YLAMINO]-N-(2-METHOXY-ETHYL)-BENZENESULFONAMIDE | 組成式: | C18 H21 N5 O4 S2 | SMILES: | O=C3SC(c1nc(ncc1)Nc2ccc(cc2)S(=O)(=O)NCCOC)=C(N3C)C | InChi: | InChI=1S/C18H21N5O4S2/c1-12-16(28-18(24)23(12)2)15-8-9-19-17(22-15)21-13-4-6-14(7-5-13)29(25,26)20-10-11-27-3/h4-9,20H,10-11H2,1-3H3,(H,19,21,22) | 定義日: | 2010-07-29 | 最終更新日: | 2011-06-04 | 識別子(ID): | 4-{[4-(3,4-dimethyl-2-oxo-2,3-dihydro-1,3-thiazol-5-yl)pyrimidin-2-yl]amino}-N-(2-methoxyethyl)benzenesulfonamide |
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| CK3 | 表記: | N-[4-(2,4-DIMETHYL-1,3-THIAZOL-5-YL)PYRIMIDIN-2-YL]-N'-HYDROXYIMIDOFORMAMIDE | 組成式: | C10 H11 N5 O S | SMILES: | n2c(c1sc(nc1C)C)ccnc2N/C=NO | InChi: | InChI=1S/C10H11N5OS/c1-6-9(17-7(2)14-6)8-3-4-11-10(15-8)12-5-13-16/h3-5,16H,1-2H3,(H,11,12,13,15) | 定義日: | 2003-07-07 | 最終更新日: | 2011-06-04 | 識別子(ID): | N-[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]-N'-hydroxyimidoformamide |
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| CK5 | 表記: | 3-[4-(2,4-DIMETHYL-THIAZOL-5-YL)-PYRIMIDIN-2-YLAMINO]-PHENOL | 組成式: | C15 H14 N4 O S | SMILES: | n2c(c1sc(nc1C)C)ccnc2Nc3cccc(O)c3 | InChi: | InChI=1S/C15H14N4OS/c1-9-14(21-10(2)17-9)13-6-7-16-15(19-13)18-11-4-3-5-12(20)8-11/h3-8,20H,1-2H3,(H,16,18,19) | 定義日: | 2003-07-10 | 最終更新日: | 2011-06-04 | 識別子(ID): | 3-{[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino}phenol |
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| CK6 | 表記: | 4-[4-(4-METHYL-2-METHYLAMINO-THIAZOL-5-YL)-PYRIMIDIN-2-YLAMINO]-PHENOL | 組成式: | C15 H15 N5 O S | SMILES: | n1c(c(sc1NC)c2nc(ncc2)Nc3ccc(O)cc3)C | InChi: | InChI=1S/C15H15N5OS/c1-9-13(22-15(16-2)18-9)12-7-8-17-14(20-12)19-10-3-5-11(21)6-4-10/h3-8,21H,1-2H3,(H,16,18)(H,17,19,20) | 定義日: | 2003-07-11 | 最終更新日: | 2011-06-04 | 識別子(ID): | 4-({4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl}amino)phenol |
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| CK7 | 表記: | [4-(2-AMINO-4-METHYL-THIAZOL-5-YL)-PYRIMIDIN-2-YL]-(3-NITRO-PHENYL)-AMINE | 組成式: | C14 H12 N6 O2 S | SMILES: | [O-][N+](=O)c1cccc(c1)Nc3nc(c2sc(nc2C)N)ccn3 | InChi: | InChI=1S/C14H12N6O2S/c1-8-12(23-13(15)17-8)11-5-6-16-14(19-11)18-9-3-2-4-10(7-9)20(21)22/h2-7H,1H3,(H2,15,17)(H,16,18,19) | 定義日: | 2003-07-11 | 最終更新日: | 2011-06-04 | 識別子(ID): | 4-(2-amino-4-methyl-1,3-thiazol-5-yl)-N-(3-nitrophenyl)pyrimidin-2-amine |
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| CK8 | 表記: | N-[4-(2,4-DIMETHYL-THIAZOL-5-YL)-PYRIMIDIN-2-YL]-N',N'-DIMETHYL-BENZENE-1,4-DIAMINE | 組成式: | C17 H19 N5 S | SMILES: | n2c(c1sc(nc1C)C)ccnc2Nc3ccc(N(C)C)cc3 | InChi: | InChI=1S/C17H19N5S/c1-11-16(23-12(2)19-11)15-9-10-18-17(21-15)20-13-5-7-14(8-6-13)22(3)4/h5-10H,1-4H3,(H,18,20,21) | 定義日: | 2003-07-11 | 最終更新日: | 2011-06-04 | 識別子(ID): | N'-[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]-N,N-dimethylbenzene-1,4-diamine |
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| CLY | 表記: | CLINDAMYCIN | 組成式: | C18 H33 Cl N2 O5 S | SMILES: | ClC(C)C(NC(=O)C1N(C)CC(CCC)C1)C2OC(SC)C(O)C(O)C2O | InChi: | InChI=1S/C18H33ClN2O5S/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25)/t9-,10+,11-,12+,13-,14+,15+,16+,18+/m0/s1 | 定義日: | 2001-09-18 | 最終更新日: | 2011-06-04 | 識別子(ID): | methyl 7-chloro-6,7,8-trideoxy-6-{[(4R)-1-methyl-4-propyl-L-prolyl]amino}-1-thio-L-threo-alpha-D-galacto-octopyranoside |
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| GBP | 表記: | S-(N-HYDROXY-N-BROMOPHENYLCARBAMOYL)GLUTATHIONE | 組成式: | C17 H23 Br N4 O8 S | SMILES: | Brc1ccc(N(O)C(O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)cc1 | InChi: | InChI=1S/C17H23BrN4O8S/c18-9-1-3-10(4-2-9)22(30)17(29)31-8-12(15(26)20-7-14(24)25)21-13(23)6-5-11(19)16(27)28/h1-4,11-12,17,29-30H,5-8,19H2,(H,20,26)(H,21,23)(H,24,25)(H,27,28)/t11-,12-,17-/m0/s1 | 定義日: | 1999-07-08 | 最終更新日: | 2011-06-04 | 識別子(ID): | L-gamma-glutamyl-S-[(S)-[(4-bromophenyl)(hydroxy)amino](hydroxy)methyl]-L-cysteinylglycine |
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| 632 | 表記: | 2-(5-BENZYLAMINO-2-METHYLSULFANYL-6-OXO-6H-PYRIMIDIN-1-YL)-N-[4-GUANIDINO-1-(THIAZOLE-2-CARBONYL)-BUTYL]-ACETAMIDE | 組成式: | C23 H28 N8 O3 S2 | SMILES: | O=C(c1nccs1)C(NC(=O)CN3C(SC)=NC=C(NCc2ccccc2)C3=O)CCCNC(=[N@H])N | InChi: | InChI=1S/C23H28N8O3S2/c1-35-23-29-13-17(28-12-15-6-3-2-4-7-15)21(34)31(23)14-18(32)30-16(8-5-9-27-22(24)25)19(33)20-26-10-11-36-20/h2-4,6-7,10-11,13,16,28H,5,8-9,12,14H2,1H3,(H,30,32)(H4,24,25,27)/t16-/m0/s1 | 定義日: | 2005-06-03 | 最終更新日: | 2011-06-04 | 識別子(ID): | 2-[5-(benzylamino)-2-(methylsulfanyl)-6-oxopyrimidin-1(6H)-yl]-N-[(1S)-4-carbamimidamido-1-(1,3-thiazol-2-ylcarbonyl)butyl]acetamide |
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| FFM | 表記: | S-[(1R,2R)-2-hydroxy-1-methyl-2-phosphonoethyl]-L-cysteine | 組成式: | C6 H14 N O6 P S | SMILES: | C[CH](SC[CH](N)C(O)=O)[CH](O)[P](O)(O)=O | InChi: | InChI=1S/C6H14NO6PS/c1-3(6(10)14(11,12)13)15-2-4(7)5(8)9/h3-4,6,10H,2,7H2,1H3,(H,8,9)(H2,11,12,13)/t3-,4+,6-/m1/s1 | 定義日: | 2009-12-08 | 最終更新日: | 2011-06-04 | 識別子(ID): | (2R)-2-azanyl-3-[(1R,2R)-1-hydroxy-1-phosphono-propan-2-yl]sulfanyl-propanoic acid |
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