![8LP 8LP](https://data.pdbj.org/pdbjplus/data/cc/svg/8LP.svg) | 8LP | 表記: | 6-benzyl-3-[3-(benzyloxy)phenyl]-4,6-dihydropyrido[4,3-d]pyrimidine-2,7(1H,3H)-dione | 組成式: | C27 H23 N3 O3 | SMILES: | N5C=2C(=CN(Cc1ccccc1)C(C=2)=O)CN(c3cccc(c3)OCc4ccccc4)C5=O | InChi: | InChI=1S/C27H23N3O3/c31-26-15-25-22(17-29(26)16-20-8-3-1-4-9-20)18-30(27(32)28-25)23-12-7-13-24(14-23)33-19-21-10-5-2-6-11-21/h1-15,17H,16,18-19H2,(H,28,32) | 定義日: | 2017-02-15 | 最終更新日: | 2017-07-14 | 公開日: | 2017-07-19 | 識別子(ID): | 6-benzyl-3-[3-(benzyloxy)phenyl]-4,6-dihydropyrido[4,3-d]pyrimidine-2,7(1H,3H)-dione |
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![8LS 8LS](https://data.pdbj.org/pdbjplus/data/cc/svg/8LS.svg) | 8LS | 表記: | 6-benzyl-3-[(2R)-2-(3-fluoropyridin-2-yl)-6-methyl-3,4-dihydro-2H-1-benzopyran-7-yl]-4,6-dihydropyrido[4,3-d]pyrimidine-2,7(3H,8H)-dione | 組成式: | C29 H25 F N4 O3 | SMILES: | c51CCC(Oc1cc(N4CC3=CN(Cc2ccccc2)C(CC3=NC4=O)=O)c(C)c5)c6c(cccn6)F | InChi: | InChI=1S/C29H25FN4O3/c1-18-12-20-9-10-25(28-22(30)8-5-11-31-28)37-26(20)14-24(18)34-17-21-16-33(15-19-6-3-2-4-7-19)27(35)13-23(21)32-29(34)36/h2-8,11-12,14,16,25H,9-10,13,15,17H2,1H3/t25-/m1/s1 | 定義日: | 2017-02-15 | 最終更新日: | 2017-07-14 | 公開日: | 2017-07-19 | 識別子(ID): | 6-benzyl-3-[(2R)-2-(3-fluoropyridin-2-yl)-6-methyl-3,4-dihydro-2H-1-benzopyran-7-yl]-4,6-dihydropyrido[4,3-d]pyrimidine-2,7(3H,8H)-dione |
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![8LV 8LV](https://data.pdbj.org/pdbjplus/data/cc/svg/8LV.svg) | 8LV | 表記: | 3-(5-{[(2R)-5-amino-2-cyclohexyl-7-oxo-2,3-dihydro-7H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl]methyl}furan-2-yl)benzoic acid | 組成式: | C23 H24 N4 O4 S | SMILES: | c1(C(O)=O)cccc(c1)c5oc(CC=3C(N=C4SC(C2CCCCC2)NN4C=3N)=O)cc5 | InChi: | InChI=1S/C23H24N4O4S/c24-19-17(12-16-9-10-18(31-16)14-7-4-8-15(11-14)22(29)30)20(28)25-23-27(19)26-21(32-23)13-5-2-1-3-6-13/h4,7-11,13,21,26H,1-3,5-6,12,24H2,(H,29,30)/t21-/m1/s1 | 定義日: | 2017-02-15 | 最終更新日: | 2017-07-14 | 公開日: | 2017-07-19 | 識別子(ID): | 3-(5-{[(2R)-5-amino-2-cyclohexyl-7-oxo-2,3-dihydro-7H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl]methyl}furan-2-yl)benzoic acid |
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![6S3 6S3](https://data.pdbj.org/pdbjplus/data/cc/svg/6S3.svg) | 6S3 | 表記: | 4-chloranyl-1-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-b]pyridine-6-carboxamide | 組成式: | C20 H22 Cl N5 O | SMILES: | CN1CCN(CC1)c2ccc(cc2)c3cc4c(Cl)cc(nc4n3C)C(N)=O | InChi: | InChI=1S/C20H22ClN5O/c1-24-7-9-26(10-8-24)14-5-3-13(4-6-14)18-11-15-16(21)12-17(19(22)27)23-20(15)25(18)2/h3-6,11-12H,7-10H2,1-2H3,(H2,22,27) | 定義日: | 2016-06-09 | 最終更新日: | 2017-07-14 | 公開日: | 2017-07-19 | 識別子(ID): | 4-chloranyl-1-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-b]pyridine-6-carboxamide |
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![6WC 6WC](https://data.pdbj.org/pdbjplus/data/cc/svg/6WC.svg) | 6WC | 表記: | [2-[(6-oxidanylidene-1~{H}-purin-9-yl)methyl]-3-(phosphonomethoxy)propoxy]methylphosphonic acid | 組成式: | C11 H18 N4 O9 P2 | SMILES: | O[P](O)(=O)COCC(COC[P](O)(O)=O)Cn1cnc2C(=O)NC=Nc12 | InChi: | InChI=1S/C11H18N4O9P2/c16-11-9-10(12-4-13-11)15(5-14-9)1-8(2-23-6-25(17,18)19)3-24-7-26(20,21)22/h4-5,8H,1-3,6-7H2,(H,12,13,16)(H2,17,18,19)(H2,20,21,22) | 定義日: | 2016-07-08 | 最終更新日: | 2017-07-14 | 公開日: | 2017-07-19 | 識別子(ID): | [2-[(6-oxidanylidene-1~{H}-purin-9-yl)methyl]-3-(phosphonomethoxy)propoxy]methylphosphonic acid |
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![DCZ DCZ](https://data.pdbj.org/pdbjplus/data/cc/svg/DCZ.svg) | DCZ | 表記: | 2'-DEOXYCYTIDINE | 組成式: | C9 H13 N3 O4 | SMILES: | O=C1N=C(N)C=CN1C2OC(C(O)C2)CO | InChi: | InChI=1S/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)/t5-,6+,8+/m0/s1 | 定義日: | 2001-05-30 | 最終更新日: | 2017-07-13 | 識別子(ID): | 2'-deoxycytidine |
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![Y8I Y8I](https://data.pdbj.org/pdbjplus/data/cc/svg/Y8I.svg) | Y8I | 表記: | 2,4-bis(bromanyl)phenol | 組成式: | C6 H4 Br2 O | SMILES: | Oc1ccc(Br)cc1Br | InChi: | InChI=1S/C6H4Br2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H | 定義日: | 2016-10-31 | 最終更新日: | 2017-07-07 | 公開日: | 2017-07-12 | 識別子(ID): | 2,4-bis(bromanyl)phenol |
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![ZTN ZTN](https://data.pdbj.org/pdbjplus/data/cc/svg/ZTN.svg) | ZTN | 表記: | 2,3-bis(fluoranyl)phenol | 組成式: | C6 H4 F2 O | SMILES: | Oc1cccc(F)c1F | InChi: | InChI=1S/C6H4F2O/c7-4-2-1-3-5(9)6(4)8/h1-3,9H | 定義日: | 2016-10-31 | 最終更新日: | 2017-07-07 | 公開日: | 2017-07-12 | 識別子(ID): | 2,3-bis(fluoranyl)phenol |
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![JIF JIF](https://data.pdbj.org/pdbjplus/data/cc/svg/JIF.svg) | JIF | 表記: | 3,4,5-tris(fluoranyl)phenol | 組成式: | C6 H3 F3 O | SMILES: | Oc1cc(F)c(F)c(F)c1 | InChi: | InChI=1S/C6H3F3O/c7-4-1-3(10)2-5(8)6(4)9/h1-2,10H | 定義日: | 2016-10-31 | 最終更新日: | 2017-07-07 | 公開日: | 2017-07-12 | 識別子(ID): | 3,4,5-tris(fluoranyl)phenol |
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![L60 L60](https://data.pdbj.org/pdbjplus/data/cc/svg/L60.svg) | L60 | 表記: | 1,3-diazinan-2-one | 組成式: | C4 H8 N2 O | SMILES: | O=C1NCCCN1 | InChi: | InChI=1S/C4H8N2O/c7-4-5-2-1-3-6-4/h1-3H2,(H2,5,6,7) | 定義日: | 2017-04-13 | 最終更新日: | 2017-07-07 | 公開日: | 2017-07-12 | 識別子(ID): | 1,3-diazinan-2-one |
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![L89 L89](https://data.pdbj.org/pdbjplus/data/cc/svg/L89.svg) | L89 | 表記: | pyridine-3,4-diamine | 組成式: | C5 H7 N3 | SMILES: | Nc1ccncc1N | InChi: | InChI=1S/C5H7N3/c6-4-1-2-8-3-5(4)7/h1-3H,7H2,(H2,6,8) | 定義日: | 2017-04-13 | 最終更新日: | 2017-07-07 | 公開日: | 2017-07-12 | 識別子(ID): | pyridine-3,4-diamine |
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![L97 L97](https://data.pdbj.org/pdbjplus/data/cc/svg/L97.svg) | L97 | 表記: | 2-chloranylpyridin-3-amine | 組成式: | C5 H5 Cl N2 | SMILES: | Nc1cccnc1Cl | InChi: | InChI=1S/C5H5ClN2/c6-5-4(7)2-1-3-8-5/h1-3H,7H2 | 定義日: | 2017-04-13 | 最終更新日: | 2017-07-07 | 公開日: | 2017-07-12 | 識別子(ID): | 2-chloranylpyridin-3-amine |
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![L99 L99](https://data.pdbj.org/pdbjplus/data/cc/svg/L99.svg) | L99 | 表記: | 3,4-bis(azanyl)benzohydrazide | 組成式: | C7 H10 N4 O | SMILES: | NNC(=O)c1ccc(N)c(N)c1 | InChi: | InChI=1S/C7H10N4O/c8-5-2-1-4(3-6(5)9)7(12)11-10/h1-3H,8-10H2,(H,11,12) | 定義日: | 2017-04-13 | 最終更新日: | 2017-07-07 | 公開日: | 2017-07-12 | 識別子(ID): | 3,4-bis(azanyl)benzohydrazide |
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![88L 88L](https://data.pdbj.org/pdbjplus/data/cc/svg/88L.svg) | 88L | 表記: | (4-ethylphenyl) dihydrogen phosphate | 組成式: | C8 H11 O4 P | SMILES: | CCc1ccc(O[P](O)(O)=O)cc1 | InChi: | InChI=1S/C8H11O4P/c1-2-7-3-5-8(6-4-7)12-13(9,10)11/h3-6H,2H2,1H3,(H2,9,10,11) | 定義日: | 2017-05-17 | 最終更新日: | 2017-07-07 | 公開日: | 2017-07-12 | 識別子(ID): | (4-ethylphenyl) dihydrogen phosphate |
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![9JN 9JN](https://data.pdbj.org/pdbjplus/data/cc/svg/9JN.svg) | 9JN | 表記: | ~{N}-[(1~{S})-2-azanyl-1-phenyl-ethyl]-4-(1~{H}-pyrrolo[2,3-b]pyridin-3-yl)thiophene-2-carboxamide | 組成式: | C20 H18 N4 O S | SMILES: | NC[CH](NC(=O)c1scc(c1)c2c[nH]c3ncccc23)c4ccccc4 | InChi: | InChI=1S/C20H18N4OS/c21-10-17(13-5-2-1-3-6-13)24-20(25)18-9-14(12-26-18)16-11-23-19-15(16)7-4-8-22-19/h1-9,11-12,17H,10,21H2,(H,22,23)(H,24,25)/t17-/m1/s1 | 定義日: | 2017-05-25 | 最終更新日: | 2017-07-07 | 公開日: | 2017-07-12 | 識別子(ID): | ~{N}-[(1~{S})-2-azanyl-1-phenyl-ethyl]-4-(1~{H}-pyrrolo[2,3-b]pyridin-3-yl)thiophene-2-carboxamide |
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![9LW 9LW](https://data.pdbj.org/pdbjplus/data/cc/svg/9LW.svg) | 9LW | 表記: | 1-[5-[4-(ethoxyiminomethyl)phenoxy]-3-methyl-pentyl]-3-pyridin-4-yl-imidazol-2-one | 組成式: | C23 H28 N4 O3 | SMILES: | CCON=Cc1ccc(OCC[CH](C)CCN2C=CN(C2=O)c3ccncc3)cc1 | InChi: | InChI=1S/C23H28N4O3/c1-3-30-25-18-20-4-6-22(7-5-20)29-17-11-19(2)10-14-26-15-16-27(23(26)28)21-8-12-24-13-9-21/h4-9,12-13,15-16,18-19H,3,10-11,14,17H2,1-2H3/b25-18- | 定義日: | 2017-06-02 | 最終更新日: | 2017-07-07 | 公開日: | 2017-07-12 | 識別子(ID): | 1-[5-[4-(ethoxyiminomethyl)phenoxy]-3-methyl-pentyl]-3-pyridin-4-yl-imidazol-2-one |
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![NRF NRF](https://data.pdbj.org/pdbjplus/data/cc/svg/NRF.svg) | NRF | 表記: | Norflurazon | 組成式: | C12 H9 Cl F3 N3 O | SMILES: | CNC1=C(Cl)C(=O)N(N=C1)c2cccc(c2)C(F)(F)F | InChi: | InChI=1S/C12H9ClF3N3O/c1-17-9-6-18-19(11(20)10(9)13)8-4-2-3-7(5-8)12(14,15)16/h2-6,17H,1H3 | 定義日: | 2016-12-14 | 最終更新日: | 2017-07-07 | 公開日: | 2017-07-12 | 識別子(ID): | 4-chloranyl-5-(methylamino)-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one |
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![9XG 9XG](https://data.pdbj.org/pdbjplus/data/cc/svg/9XG.svg) | 9XG | 表記: | 3-methyl-N-phenylaniline | 組成式: | C13 H13 N | SMILES: | Cc1cccc(c1)Nc2ccccc2 | InChi: | InChI=1S/C13H13N/c1-11-6-5-9-13(10-11)14-12-7-3-2-4-8-12/h2-10,14H,1H3 | 定義日: | 2017-06-22 | 最終更新日: | 2017-07-07 | 公開日: | 2017-07-12 | 識別子(ID): | 3-methyl-N-phenylaniline |
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![9YM 9YM](https://data.pdbj.org/pdbjplus/data/cc/svg/9YM.svg) | 9YM | 表記: | [4-({[(1R,2S,3S,4R,5S)-5-amino-2,3,4-trihydroxycyclohexyl]amino}methyl)-5-hydroxy-6-methylpyridin-3-yl]methyl dihydrogen phosphate | 組成式: | C14 H24 N3 O8 P | SMILES: | OP(O)(=O)OCc1cnc(c(c1CNC2C(C(C(O)C(N)C2)O)O)O)C | InChi: | InChI=1S/C14H24N3O8P/c1-6-11(18)8(7(3-16-6)5-25-26(22,23)24)4-17-10-2-9(15)12(19)14(21)13(10)20/h3,9-10,12-14,17-21H,2,4-5,15H2,1H3,(H2,22,23,24)/t9-,10+,12+,13-,14-/m0/s1 | 定義日: | 2017-06-26 | 最終更新日: | 2017-07-07 | 公開日: | 2017-07-12 | 識別子(ID): | [4-({[(1R,2S,3S,4R,5S)-5-amino-2,3,4-trihydroxycyclohexyl]amino}methyl)-5-hydroxy-6-methylpyridin-3-yl]methyl dihydrogen phosphate |
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![OBL OBL](https://data.pdbj.org/pdbjplus/data/cc/svg/OBL.svg) | OBL | 表記: | 5-Methoxybenzimidazolyl-norcobamide | 組成式: | C60 H85 Co N13 O15 P | SMILES: | COc1ccc2n(cnc2c1)[CH]3O[CH](CO)[CH](O[P](O)(=O)OCCNC(=O)CC[C]4(C)[CH](CC(N)=O)[CH]5[N+]6=C4C(=C7[CH](CCC(N)=O)C(C)(C)C8=[N+]7[Co]69[N]%10C(=C(C)C%11=[N+]9C(=C8)[CH](CCC(N)=O)[C]%11(C)CC(N)=O)[CH](CCC(N)=O)[C](C)(CC(N)=O)[C]5%10C)C)[CH]3O | InChi: | InChI=1S/C60H86N13O15P.Co/c1-29-48-33(12-16-42(62)76)56(3,4)40(70-48)24-36-32(11-15-41(61)75)58(6,25-45(65)79)53(69-36)30(2)49-34(13-17-43(63)77)59(7,26-46(66)80)60(8,72-49)54-35(23-44(64)78)57(5,52(29)71-54)19-18-47(81)67-20-21-86-89(83,84)88-51-39(27-74)87-55(50(51)82)73-28-68-37-22-31(85-9)10-14-38(37)73 | 定義日: | 2016-11-07 | 最終更新日: | 2017-07-07 | 公開日: | 2017-07-12 |
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![Q5F Q5F](https://data.pdbj.org/pdbjplus/data/cc/svg/Q5F.svg) | Q5F | 表記: | N-[2-(4-chloro-2-methylphenoxy)ethyl]thiophene-2-carboxamide | 組成式: | C14 H14 Cl N O2 S | SMILES: | C(COc1c(C)cc(cc1)Cl)NC(c2sccc2)=O | InChi: | InChI=1S/C14H14ClNO2S/c1-10-9-11(15)4-5-12(10)18-7-6-16-14(17)13-3-2-8-19-13/h2-5,8-9H,6-7H2,1H3,(H,16,17) | 定義日: | 2017-04-26 | 最終更新日: | 2017-07-07 | 公開日: | 2017-07-12 | 識別子(ID): | N-[2-(4-chloro-2-methylphenoxy)ethyl]thiophene-2-carboxamide |
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![Q6F Q6F](https://data.pdbj.org/pdbjplus/data/cc/svg/Q6F.svg) | Q6F | 表記: | N-[(2,4-dichlorophenyl)methyl]-4-[(methylsulfonyl)amino]benzamide | 組成式: | C15 H14 Cl2 N2 O3 S | SMILES: | c1(ccc(cc1)NS(C)(=O)=O)C(NCc2c(cc(cc2)Cl)Cl)=O | InChi: | InChI=1S/C15H14Cl2N2O3S/c1-23(21,22)19-13-6-3-10(4-7-13)15(20)18-9-11-2-5-12(16)8-14(11)17/h2-8,19H,9H2,1H3,(H,18,20) | 定義日: | 2017-04-26 | 最終更新日: | 2017-07-07 | 公開日: | 2017-07-12 | 識別子(ID): | N-[(2,4-dichlorophenyl)methyl]-4-[(methylsulfonyl)amino]benzamide |
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![8OA 8OA](https://data.pdbj.org/pdbjplus/data/cc/svg/8OA.svg) | 8OA | 表記: | (R)-N-(3-methyl-1-(methylamino)-1-oxobutan-2-yl)-5-(4-(((4-oxo-4,5,6,7-tetrahydro-3H-cyclopenta[d]pyrimidin-2-yl)thio)methyl)phenyl)furan-2-carboxamide | 組成式: | C25 H28 N4 O4 S | SMILES: | O=C(NC)C(NC(c1oc(cc1)c2ccc(cc2)CSC3=NC4=C(C(N3)=O)CCC4)=O)C(C)C | InChi: | InChI=1S/C25H28N4O4S/c1-14(2)21(24(32)26-3)28-23(31)20-12-11-19(33-20)16-9-7-15(8-10-16)13-34-25-27-18-6-4-5-17(18)22(30)29-25/h7-12,14,21H,4-6,13H2,1-3H3,(H,26,32)(H,28,31)(H,27,29,30)/t21-/m1/s1 | 定義日: | 2017-02-22 | 最終更新日: | 2017-07-07 | 公開日: | 2017-07-12 | 識別子(ID): | N-methyl-N~2~-[5-(4-{[(4-oxo-4,5,6,7-tetrahydro-3H-cyclopenta[d]pyrimidin-2-yl)sulfanyl]methyl}phenyl)furan-2-carbonyl]-D-valinamide |
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![8OJ 8OJ](https://data.pdbj.org/pdbjplus/data/cc/svg/8OJ.svg) | 8OJ | 表記: | (S)-N-(3-methyl-1-(methylamino)-1-oxobutan-2-yl)-5-(4-(((4-oxo-4,5,6,7-tetrahydro-3H-cyclopenta[d]pyrimidin-2-yl)thio)methyl)phenyl)furan-2-carboxamide | 組成式: | C25 H28 N4 O4 S | SMILES: | CNC(C(C(C)C)NC(=O)c1oc(cc1)c4ccc(CSC3=NC=2CCCC=2C(N3)=O)cc4)=O | InChi: | InChI=1S/C25H28N4O4S/c1-14(2)21(24(32)26-3)28-23(31)20-12-11-19(33-20)16-9-7-15(8-10-16)13-34-25-27-18-6-4-5-17(18)22(30)29-25/h7-12,14,21H,4-6,13H2,1-3H3,(H,26,32)(H,28,31)(H,27,29,30)/t21-/m0/s1 | 定義日: | 2017-02-22 | 最終更新日: | 2017-07-07 | 公開日: | 2017-07-12 | 識別子(ID): | N-methyl-N~2~-[5-(4-{[(4-oxo-4,5,6,7-tetrahydro-3H-cyclopenta[d]pyrimidin-2-yl)sulfanyl]methyl}phenyl)furan-2-carbonyl]-L-valinamide |
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![8OM 8OM](https://data.pdbj.org/pdbjplus/data/cc/svg/8OM.svg) | 8OM | 表記: | (S)-3-methyl-2-(4'-(((4-oxo-4,5,6,7-tetrahydro-3H-cyclopenta[d]pyrimidin-2-yl)thio)methyl)-[1,1'-biphenyl]-4-ylsulfonamido)butanoic acid | 組成式: | C25 H27 N3 O5 S2 | SMILES: | c4c(c3ccc(CSC=1NC(C2=C(N=1)CCC2)=O)cc3)ccc(c4)S(NC(C(=O)O)C(C)C)(=O)=O | InChi: | InChI=1S/C25H27N3O5S2/c1-15(2)22(24(30)31)28-35(32,33)19-12-10-18(11-13-19)17-8-6-16(7-9-17)14-34-25-26-21-5-3-4-20(21)23(29)27-25/h6-13,15,22,28H,3-5,14H2,1-2H3,(H,30,31)(H,26,27,29)/t22-/m0/s1 | 定義日: | 2017-02-22 | 最終更新日: | 2017-07-07 | 公開日: | 2017-07-12 | 識別子(ID): | N-[(4'-{[(4-oxo-4,5,6,7-tetrahydro-3H-cyclopenta[d]pyrimidin-2-yl)sulfanyl]methyl}[1,1'-biphenyl]-4-yl)sulfonyl]-L-valine |
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