![FVE FVE](https://data.pdbj.org/pdbjplus/data/cc/svg/FVE.svg) | FVE | 表記: | (1S,2S)-1-hydroxy-2-{[N-({[7-(methanesulfonyl)-7-azaspiro[3.5]nonan-2-yl]oxy}carbonyl)-L-leucyl]amino}-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid | 組成式: | C23 H40 N4 O10 S2 | SMILES: | O=C1NCCC1CC(NC(=O)C(CC(C)C)NC(=O)OC1CC2(CCN(CC2)S(C)(=O)=O)C1)C(O)S(=O)(=O)O | InChi: | InChI=1S/C23H40N4O10S2/c1-14(2)10-17(20(29)25-18(21(30)39(34,35)36)11-15-4-7-24-19(15)28)26-22(31)37-16-12-23(13-16)5-8-27(9-6-23)38(3,32)33/h14-18,21,30H,4-13H2,1-3H3,(H,24,28)(H,25,29)(H,26,31)(H,34,35,36)/t15-,17-,18-,21-/m0/s1 | 定義日: | 2021-12-15 | 最終更新日: | 2021-12-17 | 公開日: | 2021-12-22 | 識別子(ID): | (1S,2S)-1-hydroxy-2-{[N-({[7-(methanesulfonyl)-7-azaspiro[3.5]nonan-2-yl]oxy}carbonyl)-L-leucyl]amino}-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid |
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![FWI FWI](https://data.pdbj.org/pdbjplus/data/cc/svg/FWI.svg) | FWI | 表記: | (1R,2S)-2-{[N-({[1-(tert-butoxycarbonyl)azetidin-3-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3R)-2-oxo-2,3-dihydro-1H-pyrrol-3-yl]propane-1-sulfonic acid | 組成式: | C23 H38 N4 O10 S | SMILES: | CC(C)(C)OC(=O)N1CC(COC(=O)NC(CC(C)C)C(=O)NC(CC2C=CNC2=O)C(O)S(=O)(=O)O)C1 | InChi: | InChI=1S/C23H38N4O10S/c1-13(2)8-16(26-21(31)36-12-14-10-27(11-14)22(32)37-23(3,4)5)19(29)25-17(20(30)38(33,34)35)9-15-6-7-24-18(15)28/h6-7,13-17,20,30H,8-12H2,1-5H3,(H,24,28)(H,25,29)(H,26,31)(H,33,34,35)/t15-,16-,17-,20?/m0/s1 | 定義日: | 2021-12-15 | 最終更新日: | 2021-12-17 | 公開日: | 2021-12-22 | 識別子(ID): | (1R,2S)-2-{[N-({[1-(tert-butoxycarbonyl)azetidin-3-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3R)-2-oxo-2,3-dihydro-1H-pyrrol-3-yl]propane-1-sulfonic acid |
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![FZI FZI](https://data.pdbj.org/pdbjplus/data/cc/svg/FZI.svg) | FZI | 表記: | (1S,2S)-2-{[N-({[1-(tert-butoxycarbonyl)azetidin-3-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3R)-2-oxo-2,3-dihydro-1H-pyrrol-3-yl]propane-1-sulfonic acid | 組成式: | C23 H38 N4 O10 S | SMILES: | CC(C)(C)OC(=O)N1CC(COC(=O)NC(CC(C)C)C(=O)NC(CC2C=CNC2=O)C(O)S(=O)(=O)O)C1 | InChi: | InChI=1S/C23H38N4O10S/c1-13(2)8-16(26-21(31)36-12-14-10-27(11-14)22(32)37-23(3,4)5)19(29)25-17(20(30)38(33,34)35)9-15-6-7-24-18(15)28/h6-7,13-17,20,30H,8-12H2,1-5H3,(H,24,28)(H,25,29)(H,26,31)(H,33,34,35)/t15-,16-,17-,20?/m0/s1 | 定義日: | 2021-12-15 | 最終更新日: | 2021-12-17 | 公開日: | 2021-12-22 | 識別子(ID): | (1S,2S)-2-{[N-({[1-(tert-butoxycarbonyl)azetidin-3-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3R)-2-oxo-2,3-dihydro-1H-pyrrol-3-yl]propane-1-sulfonic acid |
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![0XI 0XI](https://data.pdbj.org/pdbjplus/data/cc/svg/0XI.svg) | 0XI | 表記: | (2E)-3-phenylbut-2-en-1-yl dihydrogen phosphate | 組成式: | C10 H13 O4 P | SMILES: | C/C(=CCOP(=O)(O)O)c1ccccc1 | InChi: | InChI=1S/C10H13O4P/c1-9(7-8-14-15(11,12)13)10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H2,11,12,13)/b9-7+ | 定義日: | 2021-06-18 | 最終更新日: | 2021-12-17 | 公開日: | 2021-12-22 | 識別子(ID): | (2E)-3-phenylbut-2-en-1-yl dihydrogen phosphate |
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![EW9 EW9](https://data.pdbj.org/pdbjplus/data/cc/svg/EW9.svg) | EW9 | 表記: | (1S,2S)-2-{[N-({[7-(tert-butoxycarbonyl)-7-azaspiro[3.5]nonan-2-yl]oxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid | 組成式: | C27 H46 N4 O10 S | SMILES: | O=C1NCCC1CC(NC(=O)C(CC(C)C)NC(=O)OC1CC2(CCN(CC2)C(=O)OC(C)(C)C)C1)C(O)S(=O)(=O)O | InChi: | InChI=1S/C27H46N4O10S/c1-16(2)12-19(22(33)29-20(23(34)42(37,38)39)13-17-6-9-28-21(17)32)30-24(35)40-18-14-27(15-18)7-10-31(11-8-27)25(36)41-26(3,4)5/h16-20,23,34H,6-15H2,1-5H3,(H,28,32)(H,29,33)(H,30,35)(H,37,38,39)/t17-,19-,20-,23-/m0/s1 | 定義日: | 2021-12-14 | 最終更新日: | 2021-12-17 | 公開日: | 2021-12-22 | 識別子(ID): | (1S,2S)-2-{[N-({[7-(tert-butoxycarbonyl)-7-azaspiro[3.5]nonan-2-yl]oxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid |
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![F5L F5L](https://data.pdbj.org/pdbjplus/data/cc/svg/F5L.svg) | F5L | 表記: | (1R,2S)-1-hydroxy-2-{[N-({[7-(2-methylpropanoyl)-7-azaspiro[3.5]nonan-2-yl]oxy}carbonyl)-L-leucyl]amino}-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid | 組成式: | C26 H44 N4 O9 S | SMILES: | O=C1NCCC1CC(NC(=O)C(CC(C)C)NC(=O)OC1CC2(CCN(CC2)C(=O)C(C)C)C1)C(O)S(=O)(=O)O | InChi: | InChI=1S/C26H44N4O9S/c1-15(2)11-19(22(32)28-20(24(34)40(36,37)38)12-17-5-8-27-21(17)31)29-25(35)39-18-13-26(14-18)6-9-30(10-7-26)23(33)16(3)4/h15-20,24,34H,5-14H2,1-4H3,(H,27,31)(H,28,32)(H,29,35)(H,36,37,38)/t17-,19-,20-,24+/m0/s1 | 定義日: | 2021-12-14 | 最終更新日: | 2021-12-17 | 公開日: | 2021-12-22 | 識別子(ID): | (1R,2S)-1-hydroxy-2-{[N-({[7-(2-methylpropanoyl)-7-azaspiro[3.5]nonan-2-yl]oxy}carbonyl)-L-leucyl]amino}-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid |
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![F8C F8C](https://data.pdbj.org/pdbjplus/data/cc/svg/F8C.svg) | F8C | 表記: | (1S,2S)-1-hydroxy-2-{[N-({[7-(2-methylpropanoyl)-7-azaspiro[3.5]nonan-2-yl]oxy}carbonyl)-L-leucyl]amino}-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid | 組成式: | C26 H44 N4 O9 S | SMILES: | O=C1NCCC1CC(NC(=O)C(CC(C)C)NC(=O)OC1CC2(CCN(CC2)C(=O)C(C)C)C1)C(O)S(=O)(=O)O | InChi: | InChI=1S/C26H44N4O9S/c1-15(2)11-19(22(32)28-20(24(34)40(36,37)38)12-17-5-8-27-21(17)31)29-25(35)39-18-13-26(14-18)6-9-30(10-7-26)23(33)16(3)4/h15-20,24,34H,5-14H2,1-4H3,(H,27,31)(H,28,32)(H,29,35)(H,36,37,38)/t17-,19-,20-,24-/m0/s1 | 定義日: | 2021-12-14 | 最終更新日: | 2021-12-17 | 公開日: | 2021-12-22 | 識別子(ID): | (1S,2S)-1-hydroxy-2-{[N-({[7-(2-methylpropanoyl)-7-azaspiro[3.5]nonan-2-yl]oxy}carbonyl)-L-leucyl]amino}-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid |
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![4R2 4R2](https://data.pdbj.org/pdbjplus/data/cc/svg/4R2.svg) | 4R2 | 表記: | [[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{S})-5-[5-[(~{E})-4-carbamimidamidobut-2-enoyl]-7,8-dimethyl-2,4-bis(oxidanylidene)-1~{H}-benzo[g]pteridin-10-yl]-2,3,4-tris(oxidanyl)pentyl] hydrogen phosphate | 組成式: | C32 H42 N12 O16 P2 | SMILES: | N=C(N)NCC=CC(=O)N1c2cc(C)c(C)cc2N(CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC2OC(n3cnc4c(N)ncnc43)C(O)C2O)C=2NC(=O)NC(=O)C1=2 | InChi: | InChI=1S/C32H42N12O16P2/c1-13-6-15-16(7-14(13)2)44(20(47)4-3-5-36-31(34)35)22-28(40-32(52)41-29(22)51)42(15)8-17(45)23(48)18(46)9-57-61(53,54)60-62(55,56)58-10-19-24(49)25(50)30(59-19)43-12-39-21-26(33)37-11-38-27(21)43/h3-4,6-7,11-12,17-19,23-25,30,45-46,48-50H,5,8-10H2,1-2H3,(H,53,54)(H,55,56)(H2,33,37,38)(H4,34,35,36)(H2,40,41,51,52)/b4-3+/t17-,18+,19+,23-,24+,25+,30+/m0/s1 | 定義日: | 2021-07-13 | 最終更新日: | 2021-12-17 | 公開日: | 2021-12-22 | 識別子(ID): | [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2R,3S,4S)-5-{5-[(2E)-4-carbamimidamidobut-2-enoyl]-7,8-dimethyl-2,4-dioxo-1,3,4,5-tetrahydrobenzo[g]pteridin-10(2H)-yl}-2,3,4-trihydroxypentyl dihydrogen diphosphate (non-preferred name) |
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![EJB EJB](https://data.pdbj.org/pdbjplus/data/cc/svg/EJB.svg) | EJB | 表記: | 7-[5-S-(4-{[(2-ethylpyridin-3-yl)methyl]amino}butyl)-5-thio-beta-D-ribofuranosyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine | 組成式: | C23 H32 N6 O3 S | SMILES: | CCc1ncccc1CNCCCCSCC1OC(n2ccc3c(N)ncnc32)C(O)C1O | InChi: | InChI=1S/C23H32N6O3S/c1-2-17-15(6-5-9-26-17)12-25-8-3-4-11-33-13-18-19(30)20(31)23(32-18)29-10-7-16-21(24)27-14-28-22(16)29/h5-7,9-10,14,18-20,23,25,30-31H,2-4,8,11-13H2,1H3,(H2,24,27,28)/t18-,19-,20-,23-/m1/s1 | 定義日: | 2021-12-08 | 最終更新日: | 2021-12-17 | 公開日: | 2021-12-22 | 識別子(ID): | 7-[5-S-(4-{[(2-ethylpyridin-3-yl)methyl]amino}butyl)-5-thio-beta-D-ribofuranosyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine |
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![EO6 EO6](https://data.pdbj.org/pdbjplus/data/cc/svg/EO6.svg) | EO6 | 表記: | (1R,2S)-2-[(N-{[(7-cyano-7-azaspiro[3.5]nonan-2-yl)oxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid | 組成式: | C23 H37 N5 O8 S | SMILES: | O=C1NCCC1CC(NC(=O)C(CC(C)C)NC(=O)OC1CC2(CCN(CC2)C#N)C1)C(O)S(=O)(=O)O | InChi: | InChI=1S/C23H37N5O8S/c1-14(2)9-17(27-22(32)36-16-11-23(12-16)4-7-28(13-24)8-5-23)20(30)26-18(21(31)37(33,34)35)10-15-3-6-25-19(15)29/h14-18,21,31H,3-12H2,1-2H3,(H,25,29)(H,26,30)(H,27,32)(H,33,34,35)/t15-,17-,18-,21+/m0/s1 | 定義日: | 2021-12-10 | 最終更新日: | 2021-12-17 | 公開日: | 2021-12-22 | 識別子(ID): | (1R,2S)-2-[(N-{[(7-cyano-7-azaspiro[3.5]nonan-2-yl)oxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid |
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![EQS EQS](https://data.pdbj.org/pdbjplus/data/cc/svg/EQS.svg) | EQS | 表記: | (1S,2S)-2-[(N-{[(7-cyano-7-azaspiro[3.5]nonan-2-yl)oxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid | 組成式: | C23 H37 N5 O8 S | SMILES: | O=C1NCCC1CC(NC(=O)C(CC(C)C)NC(=O)OC1CC2(CCN(CC2)C#N)C1)C(O)S(=O)(=O)O | InChi: | InChI=1S/C23H37N5O8S/c1-14(2)9-17(27-22(32)36-16-11-23(12-16)4-7-28(13-24)8-5-23)20(30)26-18(21(31)37(33,34)35)10-15-3-6-25-19(15)29/h14-18,21,31H,3-12H2,1-2H3,(H,25,29)(H,26,30)(H,27,32)(H,33,34,35)/t15-,17-,18-,21-/m0/s1 | 定義日: | 2021-12-10 | 最終更新日: | 2021-12-17 | 公開日: | 2021-12-22 | 識別子(ID): | (1S,2S)-2-[(N-{[(7-cyano-7-azaspiro[3.5]nonan-2-yl)oxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid |
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![ESS ESS](https://data.pdbj.org/pdbjplus/data/cc/svg/ESS.svg) | ESS | 表記: | (1R,2S)-2-[(N-{[(2-azaspiro[3.3]heptan-6-yl)oxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid | 組成式: | C21 H36 N4 O10 S2 | SMILES: | O=S(C)(=O)N1CC2(CC(C2)OC(=O)NC(CC(C)C)C(=O)NC(CC2CCNC2=O)C(O)S(=O)(=O)O)C1 | InChi: | InChI=1S/C21H36N4O10S2/c1-12(2)6-15(24-20(29)35-14-8-21(9-14)10-25(11-21)36(3,30)31)18(27)23-16(19(28)37(32,33)34)7-13-4-5-22-17(13)26/h12-16,19,28H,4-11H2,1-3H3,(H,22,26)(H,23,27)(H,24,29)(H,32,33,34)/t13-,15-,16-,19+/m0/s1 | 定義日: | 2021-12-10 | 最終更新日: | 2021-12-17 | 公開日: | 2021-12-22 | 識別子(ID): | (1R,2S)-1-hydroxy-2-{[N-({[2-(methanesulfonyl)-2-azaspiro[3.3]heptan-6-yl]oxy}carbonyl)-L-leucyl]amino}-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid |
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![ET6 ET6](https://data.pdbj.org/pdbjplus/data/cc/svg/ET6.svg) | ET6 | 表記: | (1S,2S)-1-hydroxy-2-{[N-({[2-(methanesulfonyl)-2-azaspiro[3.3]heptan-6-yl]oxy}carbonyl)-L-leucyl]amino}-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid | 組成式: | C21 H36 N4 O10 S2 | SMILES: | O=S(C)(=O)N1CC2(CC(C2)OC(=O)NC(CC(C)C)C(=O)NC(CC2CCNC2=O)C(O)S(=O)(=O)O)C1 | InChi: | InChI=1S/C21H36N4O10S2/c1-12(2)6-15(24-20(29)35-14-8-21(9-14)10-25(11-21)36(3,30)31)18(27)23-16(19(28)37(32,33)34)7-13-4-5-22-17(13)26/h12-16,19,28H,4-11H2,1-3H3,(H,22,26)(H,23,27)(H,24,29)(H,32,33,34)/t13-,15-,16-,19-/m0/s1 | 定義日: | 2021-12-10 | 最終更新日: | 2021-12-17 | 公開日: | 2021-12-22 | 識別子(ID): | (1S,2S)-1-hydroxy-2-{[N-({[2-(methanesulfonyl)-2-azaspiro[3.3]heptan-6-yl]oxy}carbonyl)-L-leucyl]amino}-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid |
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![6IC 6IC](https://data.pdbj.org/pdbjplus/data/cc/svg/6IC.svg) | 6IC | 表記: | 4-(4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidin-7-yl)-5-ethynyl-6-fluoronaphthalen-2-ol | 組成式: | C33 H31 F3 N6 O2 | SMILES: | FC1CC2(CCCN2C1)COc1nc2c(F)c(ncc2c(n1)N1CC2CCC(N2)C1)c1cc(O)cc2ccc(F)c(C#C)c21 | InChi: | InChI=1S/C33H31F3N6O2/c1-2-23-26(35)7-4-18-10-22(43)11-24(27(18)23)29-28(36)30-25(13-37-29)31(41-15-20-5-6-21(16-41)38-20)40-32(39-30)44-17-33-8-3-9-42(33)14-19(34)12-33/h1,4,7,10-11,13,19-21,38,43H,3,5-6,8-9,12,14-17H2/t19-,20-,21+,33+/m1/s1 | 別名: | MRTX-1133 | 定義日: | 2021-08-05 | 最終更新日: | 2021-12-17 | 公開日: | 2021-12-22 | 識別子(ID): | 4-(4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidin-7-yl)-5-ethynyl-6-fluoronaphthalen-2-ol |
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![7IZ 7IZ](https://data.pdbj.org/pdbjplus/data/cc/svg/7IZ.svg) | 7IZ | 表記: | 7-(8-chloronaphthalen-1-yl)-8-fluoro-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-4-(piperazin-1-yl)pyrido[4,3-d]pyrimidine | 組成式: | C27 H28 Cl F N6 O | SMILES: | CN1CCCC1COc1nc2c(F)c(ncc2c(n1)N1CCNCC1)c1cccc2cccc(Cl)c21 | InChi: | InChI=1S/C27H28ClFN6O/c1-34-12-4-7-18(34)16-36-27-32-25-20(26(33-27)35-13-10-30-11-14-35)15-31-24(23(25)29)19-8-2-5-17-6-3-9-21(28)22(17)19/h2-3,5-6,8-9,15,18,30H,4,7,10-14,16H2,1H3/t18-/m0/s1 | 定義日: | 2021-08-13 | 最終更新日: | 2021-12-17 | 公開日: | 2021-12-22 | 識別子(ID): | 7-(8-chloronaphthalen-1-yl)-8-fluoro-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-4-(piperazin-1-yl)pyrido[4,3-d]pyrimidine |
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![7L8 7L8](https://data.pdbj.org/pdbjplus/data/cc/svg/7L8.svg) | 7L8 | 表記: | 4-(4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}pyrido[4,3-d]pyrimidin-7-yl)naphthalen-2-ol | 組成式: | C29 H31 F N6 O2 | SMILES: | CN1CCCC1COc1nc2c(F)c(ncc2c(n1)N1CC2CCC(N2)C1)c1cc(O)cc2ccccc21 | InChi: | InChI=1S/C29H31FN6O2/c1-35-10-4-6-20(35)16-38-29-33-27-24(28(34-29)36-14-18-8-9-19(15-36)32-18)13-31-26(25(27)30)23-12-21(37)11-17-5-2-3-7-22(17)23/h2-3,5,7,11-13,18-20,32,37H,4,6,8-10,14-16H2,1H3/t18-,19+,20-/m0/s1 | 定義日: | 2021-08-13 | 最終更新日: | 2021-12-17 | 公開日: | 2021-12-22 | 識別子(ID): | 4-(4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}pyrido[4,3-d]pyrimidin-7-yl)naphthalen-2-ol |
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![7NL 7NL](https://data.pdbj.org/pdbjplus/data/cc/svg/7NL.svg) | 7NL | 表記: | 4-(4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidin-7-yl)naphthalen-2-ol | 組成式: | C31 H32 F2 N6 O2 | SMILES: | FC1CC2(CCCN2C1)COc1nc2c(F)c(ncc2c(n1)N1CC2CCC(N2)C1)c1cc(O)cc2ccccc21 | InChi: | InChI=1S/C31H32F2N6O2/c32-19-12-31(8-3-9-39(31)14-19)17-41-30-36-28-25(29(37-30)38-15-20-6-7-21(16-38)35-20)13-34-27(26(28)33)24-11-22(40)10-18-4-1-2-5-23(18)24/h1-2,4-5,10-11,13,19-21,35,40H,3,6-9,12,14-17H2/t19-,20-,21+,31+/m1/s1 | 定義日: | 2021-08-13 | 最終更新日: | 2021-12-17 | 公開日: | 2021-12-22 | 識別子(ID): | 4-(4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidin-7-yl)naphthalen-2-ol |
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![7NZ 7NZ](https://data.pdbj.org/pdbjplus/data/cc/svg/7NZ.svg) | 7NZ | 表記: | 4-(4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2S,4S,7aR)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidin-7-yl)naphthalen-2-ol | 組成式: | C31 H32 F2 N6 O2 | SMILES: | FC1CC2(CCCN2C1)COc1nc2c(F)c(ncc2c(n1)N1CC2CCC(N2)C1)c1cc(O)cc2ccccc21 | InChi: | InChI=1S/C31H32F2N6O2/c32-19-12-31(8-3-9-39(31)14-19)17-41-30-36-28-25(29(37-30)38-15-20-6-7-21(16-38)35-20)13-34-27(26(28)33)24-11-22(40)10-18-4-1-2-5-23(18)24/h1-2,4-5,10-11,13,19-21,35,40H,3,6-9,12,14-17H2/t19-,20-,21+,31+/m0/s1 | 定義日: | 2021-08-13 | 最終更新日: | 2021-12-17 | 公開日: | 2021-12-22 | 識別子(ID): | 4-(4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2S,4S,7aR)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidin-7-yl)naphthalen-2-ol |
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![7OE 7OE](https://data.pdbj.org/pdbjplus/data/cc/svg/7OE.svg) | 7OE | 表記: | 4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-{[(4s,7as)-tetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidine | 組成式: | C33 H32 F2 N6 O | SMILES: | C#Cc1c2c(ccc1F)cccc2c1ncc2c(nc(nc2N2CC3CCC(N3)C2)OCC23CCCN3CCC2)c1F | InChi: | InChI=1S/C33H32F2N6O/c1-2-23-26(34)11-8-20-6-3-7-24(27(20)23)29-28(35)30-25(16-36-29)31(40-17-21-9-10-22(18-40)37-21)39-32(38-30)42-19-33-12-4-14-41(33)15-5-13-33/h1,3,6-8,11,16,21-22,37H,4-5,9-10,12-15,17-19H2/t21-,22+ | 定義日: | 2021-08-13 | 最終更新日: | 2021-12-17 | 公開日: | 2021-12-22 | 識別子(ID): | 4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-{[(4s,7as)-tetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidine |
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![7RU 7RU](https://data.pdbj.org/pdbjplus/data/cc/svg/7RU.svg) | 7RU | 表記: | 3-[4-[2-[4-[2,3-bis(chloranyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]-1,1-dimethyl-urea | 組成式: | C21 H32 Cl2 N4 O | SMILES: | CN(C)C(=O)N[CH]1CC[CH](CC1)CCN2CCN(CC2)c3cccc(Cl)c3Cl | InChi: | InChI=1S/C21H32Cl2N4O/c1-25(2)21(28)24-17-8-6-16(7-9-17)10-11-26-12-14-27(15-13-26)19-5-3-4-18(22)20(19)23/h3-5,16-17H,6-15H2,1-2H3,(H,24,28)/t16-,17- | 別名: | Cariprazine | 定義日: | 2021-10-15 | 最終更新日: | 2021-12-17 | 公開日: | 2021-12-22 | 識別子(ID): | 3-[4-[2-[4-[2,3-bis(chloranyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]-1,1-dimethyl-urea |
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![4WI 4WI](https://data.pdbj.org/pdbjplus/data/cc/svg/4WI.svg) | 4WI | 表記: | (1R,2S,5S)-N-{(1E,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide | 組成式: | C23 H34 F3 N5 O4 | SMILES: | CC1(C)C2C(C(=O)NC(C=N)CC3CCNC3=O)N(CC21)C(=O)C(NC(=O)C(F)(F)F)C(C)(C)C | InChi: | InChI=1S/C23H34F3N5O4/c1-21(2,3)16(30-20(35)23(24,25)26)19(34)31-10-13-14(22(13,4)5)15(31)18(33)29-12(9-27)8-11-6-7-28-17(11)32/h9,11-16,27H,6-8,10H2,1-5H3,(H,28,32)(H,29,33)(H,30,35)/b27-9+/t11-,12-,13-,14-,15-,16+/m0/s1 | 別名: | PF-07321332, bound form | 定義日: | 2021-07-15 | 最終更新日: | 2021-12-14 | 公開日: | 2021-11-10 | 識別子(ID): | (1R,2S,5S)-N-{(1E,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide |
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![ZNC ZNC](https://data.pdbj.org/pdbjplus/data/cc/svg/ZNC.svg) | ZNC | 表記: | 3-[1-(3-phenylpropyl)-1,2,3,6-tetrahydropyridin-4-yl]-1H-pyrrolo[2,3-b]pyridine | 組成式: | C21 H23 N3 | SMILES: | C(CCN1CC=C(CC1)c1c[NH]c2ncccc21)c1ccccc1 | InChi: | InChI=1S/C21H23N3/c1-2-6-17(7-3-1)8-5-13-24-14-10-18(11-15-24)20-16-23-21-19(20)9-4-12-22-21/h1-4,6-7,9-10,12,16H,5,8,11,13-15H2,(H,22,23) | 定義日: | 2021-03-31 | 最終更新日: | 2021-12-10 | 公開日: | 2021-12-15 | 識別子(ID): | 3-[1-(3-phenylpropyl)-1,2,3,6-tetrahydropyridin-4-yl]-1H-pyrrolo[2,3-b]pyridine |
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![H9O H9O](https://data.pdbj.org/pdbjplus/data/cc/svg/H9O.svg) | H9O | 表記: | 2-[(3R)-1-oxidanyl-3H-2,1-benzoxaborol-3-yl]prop-2-enoic acid | 組成式: | C10 H9 B O4 | SMILES: | OB1O[CH](C(=C)C(O)=O)c2ccccc12 | InChi: | InChI=1S/C10H9BO4/c1-6(10(12)13)9-7-4-2-3-5-8(7)11(14)15-9/h2-5,9,14H,1H2,(H,12,13)/t9-/m0/s1 | 定義日: | 2020-12-08 | 最終更新日: | 2021-12-10 | 公開日: | 2021-12-15 | 識別子(ID): | 2-[(3~{R})-1-oxidanyl-3~{H}-2,1-benzoxaborol-3-yl]prop-2-enoic acid |
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![HCU HCU](https://data.pdbj.org/pdbjplus/data/cc/svg/HCU.svg) | HCU | 表記: | [(2R)-4-(2-azanyl-6-oxidanylidene-3H-purin-9-yl)-2-(hydroxymethyl)butyl] dihydrogen phosphate | 組成式: | C10 H16 N5 O6 P | SMILES: | NC1=NC(=O)c2ncn(CC[CH](CO)CO[P](O)(O)=O)c2N1 | InChi: | InChI=1S/C10H16N5O6P/c11-10-13-8-7(9(17)14-10)12-5-15(8)2-1-6(3-16)4-21-22(18,19)20/h5-6,16H,1-4H2,(H2,18,19,20)(H3,11,13,14,17)/t6-/m1/s1 | 別名: | Penciclovir phosphate | 定義日: | 2020-12-17 | 最終更新日: | 2021-12-10 | 公開日: | 2021-12-15 | 識別子(ID): | [(2~{R})-4-(2-azanyl-6-oxidanylidene-3~{H}-purin-9-yl)-2-(hydroxymethyl)butyl] dihydrogen phosphate |
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![Y6S Y6S](https://data.pdbj.org/pdbjplus/data/cc/svg/Y6S.svg) | Y6S | 表記: | 6-iodanyl-1~{H}-indole-2-carboxylic acid | 組成式: | C9 H6 I N O2 | SMILES: | OC(=O)c1[nH]c2cc(I)ccc2c1 | InChi: | InChI=1S/C9H6INO2/c10-6-2-1-5-3-8(9(12)13)11-7(5)4-6/h1-4,11H,(H,12,13) | 定義日: | 2021-02-08 | 最終更新日: | 2021-12-10 | 公開日: | 2021-12-15 | 識別子(ID): | 6-iodanyl-1~{H}-indole-2-carboxylic acid |
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