![CN8 CN8](https://data.pdbj.org/pdbjplus/data/cc/svg/CN8.svg) | CN8 | 表記: | (4S)-N-ethyl-4-{[N-methyl-3-(1-{2-[(4-sulfanylbenzoyl)amino]ethyl}-1H-1,2,3-triazol-4-yl)-L-alanyl]amino}-L-prolinamide | 組成式: | C22 H32 N8 O3 S | SMILES: | O=C(NCC)C3NCC(NC(=O)C(NC)Cc1nnn(c1)CCNC(=O)c2ccc(S)cc2)C3 | InChi: | InChI=1S/C22H32N8O3S/c1-3-24-21(32)19-10-15(12-26-19)27-22(33)18(23-2)11-16-13-30(29-28-16)9-8-25-20(31)14-4-6-17(34)7-5-14/h4-7,13,15,18-19,23,26,34H,3,8-12H2,1-2H3,(H,24,32)(H,25,31)(H,27,33)/t15-,18-,19-/m0/s1 | 定義日: | 2014-02-04 | 最終更新日: | 2014-10-03 | 公開日: | 2014-10-08 | 識別子(ID): | (4S)-N-ethyl-4-{[N-methyl-3-(1-{2-[(4-sulfanylbenzoyl)amino]ethyl}-1H-1,2,3-triazol-4-yl)-L-alanyl]amino}-L-prolinamide |
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![B5S B5S](https://data.pdbj.org/pdbjplus/data/cc/svg/B5S.svg) | B5S | 表記: | 3-{5-[(3-hydroxy-5-methoxyphenyl)amino]-2-(phenylcarbamoyl)phenoxy}propan-1-aminium | 組成式: | C23 H26 N3 O4 | SMILES: | O=C(Nc1ccccc1)c2ccc(cc2OCCC[NH3+])Nc3cc(O)cc(OC)c3 | InChi: | InChI=1S/C23H25N3O4/c1-29-20-13-18(12-19(27)15-20)25-17-8-9-21(22(14-17)30-11-5-10-24)23(28)26-16-6-3-2-4-7-16/h2-4,6-9,12-15,25,27H,5,10-11,24H2,1H3,(H,26,28)/p+1 | 定義日: | 2014-05-21 | 最終更新日: | 2014-10-03 | 公開日: | 2014-10-08 | 識別子(ID): | 3-{5-[(3-hydroxy-5-methoxyphenyl)amino]-2-(phenylcarbamoyl)phenoxy}propan-1-aminium |
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![37B 37B](https://data.pdbj.org/pdbjplus/data/cc/svg/37B.svg) | 37B | 表記: | (2S)-3-[(S)-[(1R)-1-amino-3-phenylpropyl](hydroxy)phosphoryl]-2-benzylpropanoic acid | 組成式: | C19 H24 N O4 P | SMILES: | O=C(O)C(CP(=O)(O)C(N)CCc1ccccc1)Cc2ccccc2 | InChi: | InChI=1S/C19H24NO4P/c20-18(12-11-15-7-3-1-4-8-15)25(23,24)14-17(19(21)22)13-16-9-5-2-6-10-16/h1-10,17-18H,11-14,20H2,(H,21,22)(H,23,24)/t17-,18-/m1/s1 | 定義日: | 2014-06-27 | 最終更新日: | 2014-09-26 | 公開日: | 2014-10-01 | 識別子(ID): | (2S)-3-[(S)-[(1R)-1-amino-3-phenylpropyl](hydroxy)phosphoryl]-2-benzylpropanoic acid |
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![NWM NWM](https://data.pdbj.org/pdbjplus/data/cc/svg/NWM.svg) | NWM | 表記: | (3R,4S,5R,6S,10R,11R,12R)-11-(acetyloxy)-1-(benzyloxy)-14-[formyl(methyl)amino]-5-hydroxy-4,6,10,12-tetramethyl-9-oxotetradecan-3-yl propanoate | 組成式: | C32 H51 N O8 | SMILES: | O=CN(C)CCC(C)C(OC(=O)C)C(C(=O)CCC(C)C(O)C(C)C(OC(=O)CC)CCOCc1ccccc1)C | InChi: | InChI=1S/C32H51NO8/c1-8-30(37)41-29(17-19-39-20-27-12-10-9-11-13-27)25(5)31(38)22(2)14-15-28(36)24(4)32(40-26(6)35)23(3)16-18-33(7)21-34/h9-13,21-25,29,31-32,38H,8,14-20H2,1-7H3/t22-,23+,24-,25+,29+,31+,32+/m0/s1 | 定義日: | 2013-04-23 | 最終更新日: | 2014-09-26 | 公開日: | 2014-10-01 | 識別子(ID): | (3R,4S,5R,6S,10R,11R,12R)-11-(acetyloxy)-1-(benzyloxy)-14-[formyl(methyl)amino]-5-hydroxy-4,6,10,12-tetramethyl-9-oxotetradecan-3-yl propanoate |
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![32Q 32Q](https://data.pdbj.org/pdbjplus/data/cc/svg/32Q.svg) | 32Q | 表記: | (2S)-2-[4-(aminomethyl)benzyl]-3-[(R)-[(1R)-1-amino-3-phenylpropyl](hydroxy)phosphoryl]propanoic acid | 組成式: | C20 H27 N2 O4 P | SMILES: | O=C(O)C(Cc1ccc(cc1)CN)CP(=O)(O)C(N)CCc2ccccc2 | InChi: | InChI=1S/C20H27N2O4P/c21-13-17-8-6-16(7-9-17)12-18(20(23)24)14-27(25,26)19(22)11-10-15-4-2-1-3-5-15/h1-9,18-19H,10-14,21-22H2,(H,23,24)(H,25,26)/t18-,19-/m1/s1 | 定義日: | 2014-05-29 | 最終更新日: | 2014-09-19 | 公開日: | 2014-09-24 | 識別子(ID): | (2S)-2-[4-(aminomethyl)benzyl]-3-[(R)-[(1R)-1-amino-3-phenylpropyl](hydroxy)phosphoryl]propanoic acid |
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![32R 32R](https://data.pdbj.org/pdbjplus/data/cc/svg/32R.svg) | 32R | 表記: | (2R)-2-[4-(aminomethyl)benzyl]-3-[(R)-[(1R)-1-amino-3-phenylpropyl](hydroxy)phosphoryl]propanoic acid | 組成式: | C20 H27 N2 O4 P | SMILES: | O=C(O)C(Cc1ccc(cc1)CN)CP(=O)(O)C(N)CCc2ccccc2 | InChi: | InChI=1S/C20H27N2O4P/c21-13-17-8-6-16(7-9-17)12-18(20(23)24)14-27(25,26)19(22)11-10-15-4-2-1-3-5-15/h1-9,18-19H,10-14,21-22H2,(H,23,24)(H,25,26)/t18-,19+/m0/s1 | 定義日: | 2014-05-29 | 最終更新日: | 2014-09-19 | 公開日: | 2014-09-24 | 識別子(ID): | (2R)-2-[4-(aminomethyl)benzyl]-3-[(R)-[(1R)-1-amino-3-phenylpropyl](hydroxy)phosphoryl]propanoic acid |
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![379 379](https://data.pdbj.org/pdbjplus/data/cc/svg/379.svg) | 379 | 表記: | 3-{[(R)-1-amino-3-(pyridin-3-yl)propyl](hydroxy)phosphoryl}-(S)-2-benzylpropanoic acid | 組成式: | C18 H23 N2 O4 P | SMILES: | O=C(O)C(Cc1ccccc1)CP(=O)(O)C(N)CCc2cccnc2 | InChi: | InChI=1S/C18H23N2O4P/c19-17(9-8-15-7-4-10-20-12-15)25(23,24)13-16(18(21)22)11-14-5-2-1-3-6-14/h1-7,10,12,16-17H,8-9,11,13,19H2,(H,21,22)(H,23,24)/t16-,17-/m1/s1 | 定義日: | 2014-06-27 | 最終更新日: | 2014-09-19 | 公開日: | 2014-09-24 | 識別子(ID): | (2S)-3-[(S)-[(1R)-1-amino-3-(pyridin-3-yl)propyl](hydroxy)phosphoryl]-2-benzylpropanoic acid |
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![1Q1 1Q1](https://data.pdbj.org/pdbjplus/data/cc/svg/1Q1.svg) | 1Q1 | 表記: | 1-[(5S)-3-(3-fluoro-4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]propan-2-one | 組成式: | C12 H12 F N O3 | SMILES: | Fc1c(O)ccc(c1)C2=NOC(C2)CC(=O)C | InChi: | InChI=1S/C12H12FNO3/c1-7(15)4-9-6-11(14-17-9)8-2-3-12(16)10(13)5-8/h2-3,5,9,16H,4,6H2,1H3/t9-/m1/s1 | 定義日: | 2013-04-23 | 最終更新日: | 2014-09-19 | 公開日: | 2014-09-24 | 識別子(ID): | 1-[(5S)-3-(3-fluoro-4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]propan-2-one |
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![EN5 EN5](https://data.pdbj.org/pdbjplus/data/cc/svg/EN5.svg) | EN5 | 表記: | N-(10-aminodecanoyl)-L-seryl-N-(2-cyclohexylethyl)-L-lysinamide | 組成式: | C27 H53 N5 O4 | SMILES: | O=C(NC(C(=O)NC(C(=O)NCCC1CCCCC1)CCCCN)CO)CCCCCCCCCN | InChi: | InChI=1S/C27H53N5O4/c28-18-11-5-3-1-2-4-9-16-25(34)31-24(21-33)27(36)32-23(15-10-12-19-29)26(35)30-20-17-22-13-7-6-8-14-22/h22-24,33H,1-21,28-29H2,(H,30,35)(H,31,34)(H,32,36)/t23-,24-/m0/s1 | 定義日: | 2013-09-23 | 最終更新日: | 2014-09-19 | 公開日: | 2014-09-24 | 識別子(ID): | N-(10-aminodecanoyl)-L-seryl-N-(2-cyclohexylethyl)-L-lysinamide |
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![ENF ENF](https://data.pdbj.org/pdbjplus/data/cc/svg/ENF.svg) | ENF | 表記: | N-{(5E)-10-[(9E)-tetradec-9-enoylamino]dec-5-enoyl}-L-seryl-N-(2-cyclohexylethyl)-L-lysinamide | 組成式: | C41 H79 N5 O5 | SMILES: | O=C(NCCCC/C=C/CCCC(=O)NC(C(=O)NC(C(=O)NCCC1CCCCC1)CCCCN)CO)CCCCCCC/C=C/CCCC | InChi: | InChI=1S/C41H75N5O5/c1-2-3-4-5-6-7-8-9-11-14-20-28-38(48)43-32-24-16-13-10-12-15-21-29-39(49)45-37(34-47)41(51)46-36(27-22-23-31-42)40(50)44-33-30-35-25-18-17-19-26-35/h5-6,10,12,35-37,47H,2-4,7-9,11,13-34,42H2,1H3,(H,43,48)(H,44,50)(H,45,49)(H,46,51)/b6-5+,12-10+/t36-,37-/m0/s1 | 定義日: | 2013-09-23 | 最終更新日: | 2014-09-19 | 公開日: | 2014-09-24 | 識別子(ID): | N-{(5E)-10-[(9E)-tetradec-9-enoylamino]dec-5-enoyl}-L-seryl-N-(2-cyclohexylethyl)-L-lysinamide |
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![2RU 2RU](https://data.pdbj.org/pdbjplus/data/cc/svg/2RU.svg) | 2RU | 表記: | 1-[1-(2-methylpropanoyl)piperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]urea | 組成式: | C17 H22 F3 N3 O2 | SMILES: | O=C(N2CCC(NC(=O)Nc1ccc(cc1)C(F)(F)F)CC2)C(C)C | InChi: | InChI=1S/C17H22F3N3O2/c1-11(2)15(24)23-9-7-14(8-10-23)22-16(25)21-13-5-3-12(4-6-13)17(18,19)20/h3-6,11,14H,7-10H2,1-2H3,(H2,21,22,25) | 定義日: | 2014-01-14 | 最終更新日: | 2014-09-19 | 公開日: | 2014-09-24 | 識別子(ID): | 1-[1-(2-methylpropanoyl)piperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]urea |
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![2RV 2RV](https://data.pdbj.org/pdbjplus/data/cc/svg/2RV.svg) | 2RV | 表記: | 1-(1-propanoylpiperidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea | 組成式: | C16 H20 F3 N3 O3 | SMILES: | O=C(N2CCC(NC(=O)Nc1ccc(OC(F)(F)F)cc1)CC2)CC | InChi: | InChI=1S/C16H20F3N3O3/c1-2-14(23)22-9-7-12(8-10-22)21-15(24)20-11-3-5-13(6-4-11)25-16(17,18)19/h3-6,12H,2,7-10H2,1H3,(H2,20,21,24) | 定義日: | 2014-01-14 | 最終更新日: | 2014-09-19 | 公開日: | 2014-09-24 | 識別子(ID): | 1-(1-propanoylpiperidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea |
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![JJ1 JJ1](https://data.pdbj.org/pdbjplus/data/cc/svg/JJ1.svg) | JJ1 | 表記: | N-[(1S)-1-{[(1S)-5-AMINO-1-[(2-CYCLOHEXYLETHYL)CARBAMOYL]PENTYL]CARBAMOYL}-2-HYDROXYETHYL]-10-HYDROXYDECANAMIDE | 組成式: | C27 H52 N4 O5 | SMILES: | O=C(NC(C(=O)NC(C(=O)NCCC1CCCCC1)CCCCN)CO)CCCCCCCCCO | InChi: | InChI=1S/C27H52N4O5/c28-18-11-10-15-23(26(35)29-19-17-22-13-7-6-8-14-22)31-27(36)24(21-33)30-25(34)16-9-4-2-1-3-5-12-20-32/h22-24,32-33H,1-21,28H2,(H,29,35)(H,30,34)(H,31,36)/t23-,24-/m0/s1 | 定義日: | 2013-09-20 | 最終更新日: | 2014-09-19 | 公開日: | 2014-09-24 | 識別子(ID): | N-(10-hydroxydecanoyl)-L-seryl-N-(2-cyclohexylethyl)-L-lysinamide |
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![0SN 0SN](https://data.pdbj.org/pdbjplus/data/cc/svg/0SN.svg) | 0SN | 表記: | {4-[4-({3-[(2-METHYL-1,3-BENZOTHIAZOL-6-YL)AMINO]-3-OXOPROPYL}AMINO)-4-OXOBUTYL]BENZYL}PROPANEDIOIC ACID | 組成式: | C25 H27 N3 O6 S | SMILES: | O=C(O)C(C(=O)O)Cc1ccc(cc1)CCCC(=O)NCCC(=O)Nc2ccc3nc(sc3c2)C | InChi: | InChI=1S/C25H27N3O6S/c1-15-27-20-10-9-18(14-21(20)35-15)28-23(30)11-12-26-22(29)4-2-3-16-5-7-17(8-6-16)13-19(24(31)32)25(33)34/h5-10,14,19H,2-4,11-13H2,1H3,(H,26,29)(H,28,30)(H,31,32)(H,33,34) | 定義日: | 2012-02-16 | 最終更新日: | 2014-09-14 | 識別子(ID): | {4-[4-({3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-3-oxopropyl}amino)-4-oxobutyl]benzyl}propanedioic acid |
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![2XQ 2XQ](https://data.pdbj.org/pdbjplus/data/cc/svg/2XQ.svg) | 2XQ | 表記: | 3-[[3-methyl-2-[[2,3,4-tris(fluoranyl)phenoxy]methyl]-1-benzofuran-4-yl]oxy]-N-(pyridin-3-ylmethyl)propan-1-amine | 組成式: | C25 H23 F3 N2 O3 | SMILES: | Fc4ccc(OCc3oc2cccc(OCCCNCc1cccnc1)c2c3C)c(F)c4F | InChi: | InChI=1S/C25H23F3N2O3/c1-16-22(15-32-21-9-8-18(26)24(27)25(21)28)33-20-7-2-6-19(23(16)20)31-12-4-11-30-14-17-5-3-10-29-13-17/h2-3,5-10,13,30H,4,11-12,14-15H2,1H3 | 定義日: | 2013-10-09 | 最終更新日: | 2014-09-12 | 公開日: | 2014-09-17 | 識別子(ID): | 3-({3-methyl-2-[(2,3,4-trifluorophenoxy)methyl]-1-benzofuran-4-yl}oxy)-N-(pyridin-3-ylmethyl)propan-1-amine |
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![2Q5 2Q5](https://data.pdbj.org/pdbjplus/data/cc/svg/2Q5.svg) | 2Q5 | 表記: | (2R)-2-{[(2R)-2-{[(2S)-2-{[(2R)-2-hydroxypropyl]oxy}propyl]oxy}propyl]oxy}propan-1-ol | 組成式: | C12 H26 O5 | SMILES: | OC(COC(COC(COC(C)CO)C)C)C | InChi: | InChI=1S/C12H26O5/c1-9(14)6-15-11(3)8-17-12(4)7-16-10(2)5-13/h9-14H,5-8H2,1-4H3/t9-,10-,11+,12-/m1/s1 | 定義日: | 2014-01-05 | 最終更新日: | 2014-09-12 | 公開日: | 2014-09-17 | 識別子(ID): | (2R)-2-{[(2R)-2-{[(2S)-2-{[(2R)-2-hydroxypropyl]oxy}propyl]oxy}propyl]oxy}propan-1-ol |
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![88N 88N](https://data.pdbj.org/pdbjplus/data/cc/svg/88N.svg) | 88N | 表記: | {4-[4-({3-[(2-METHYL-1,3-BENZOTHIAZOL-6-YL)AMINO]-3-OXOPROPYL}AMINO)-4-OXOBUTYL]BENZYL}PROPANEDIOIC ACID | 組成式: | C25 H27 N3 O6 S | SMILES: | O=C(O)C(C(=O)O)Cc1ccc(cc1)CCCC(=O)NCCC(=O)Nc2ccc3nc(sc3c2)C | InChi: | InChI=1S/C25H27N3O6S/c1-15-27-20-10-9-18(14-21(20)35-15)28-23(30)11-12-26-22(29)4-2-3-16-5-7-17(8-6-16)13-19(24(31)32)25(33)34/h5-10,14,19H,2-4,11-13H2,1H3,(H,26,29)(H,28,30)(H,31,32)(H,33,34) | 定義日: | 2012-02-16 | 最終更新日: | 2014-09-12 | 識別子(ID): | {4-[4-({3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-3-oxopropyl}amino)-4-oxobutyl]benzyl}propanedioic acid |
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![YJD YJD](https://data.pdbj.org/pdbjplus/data/cc/svg/YJD.svg) | YJD | 表記: | 4-(2-PROPAN-2-YLOXYBENZIMIDAZOL-1-YL)PHENOL | 組成式: | C16 H16 N2 O2 | SMILES: | n2c1ccccc1n(c2OC(C)C)c3ccc(O)cc3 | InChi: | InChI=1S/C16H16N2O2/c1-11(2)20-16-17-14-5-3-4-6-15(14)18(16)12-7-9-13(19)10-8-12/h3-11,19H,1-2H3 | 定義日: | 2011-05-19 | 最終更新日: | 2014-09-05 | 識別子(ID): | 4-[2-(propan-2-yloxy)-1H-benzimidazol-1-yl]phenol |
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![ZO0 ZO0](https://data.pdbj.org/pdbjplus/data/cc/svg/ZO0.svg) | ZO0 | 表記: | 4-(4-METHYL-1,4-DIAZEPAN-1-YL)-2-(TRIFLUOROMETHYL)QUINAZOLINE | 組成式: | C15 H17 F3 N4 | SMILES: | FC(F)(F)c1nc3c(c(n1)N2CCCN(C)CC2)cccc3 | InChi: | InChI=1S/C15H17F3N4/c1-21-7-4-8-22(10-9-21)13-11-5-2-3-6-12(11)19-14(20-13)15(16,17)18/h2-3,5-6H,4,7-10H2,1H3 | 定義日: | 2009-11-23 | 最終更新日: | 2014-09-05 | 識別子(ID): | 4-(4-methyl-1,4-diazepan-1-yl)-2-(trifluoromethyl)quinazoline |
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![YLQ YLQ](https://data.pdbj.org/pdbjplus/data/cc/svg/YLQ.svg) | YLQ | 表記: | 3-[1-[2-(4-METHYLPHENOXY)ETHYL]BENZIMIDAZOL-2-YL]SULFANYLPROPANOIC ACID | 組成式: | C19 H20 N2 O3 S | SMILES: | O=C(O)CCSc2nc1ccccc1n2CCOc3ccc(cc3)C | InChi: | InChI=1S/C19H20N2O3S/c1-14-6-8-15(9-7-14)24-12-11-21-17-5-3-2-4-16(17)20-19(21)25-13-10-18(22)23/h2-9H,10-13H2,1H3,(H,22,23) | 定義日: | 2011-06-04 | 最終更新日: | 2014-09-05 | 識別子(ID): | 3-({1-[2-(4-methylphenoxy)ethyl]-1H-benzimidazol-2-yl}sulfanyl)propanoic acid |
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![YM8 YM8](https://data.pdbj.org/pdbjplus/data/cc/svg/YM8.svg) | YM8 | 表記: | (R)-5-(8-CHLOROISOQUINOLIN-3-YLAMINO)-3-(1-(DIMETHYLAMINO)PROPAN-2-YLOXY)PYRAZINE-2-CARBONITRILE | 組成式: | C19 H19 Cl N6 O | SMILES: | Clc2cccc1cc(ncc12)Nc3nc(OC(CN(C)C)C)c(nc3)C#N | InChi: | InChI=1S/C19H19ClN6O/c1-12(11-26(2)3)27-19-16(8-21)22-10-18(25-19)24-17-7-13-5-4-6-15(20)14(13)9-23-17/h4-7,9-10,12H,11H2,1-3H3,(H,23,24,25)/t12-/m1/s1 | 定義日: | 2011-06-06 | 最終更新日: | 2014-09-05 | 識別子(ID): | 5-[(8-chloroisoquinolin-3-yl)amino]-3-{[(2R)-1-(dimethylamino)propan-2-yl]oxy}pyrazine-2-carbonitrile |
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![UW2 UW2](https://data.pdbj.org/pdbjplus/data/cc/svg/UW2.svg) | UW2 | 表記: | 1-{4-amino-3-[2-(cyclopropyloxy)quinolin-6-yl]-1H-pyrazolo[3,4-d]pyrimidin-1-yl}-2-methylpropan-2-ol | 組成式: | C21 H22 N6 O2 | SMILES: | n1c(c2c(nc1)n(nc2c5cc4ccc(OC3CC3)nc4cc5)CC(O)(C)C)N | InChi: | InChI=1S/C21H22N6O2/c1-21(2,28)10-27-20-17(19(22)23-11-24-20)18(26-27)13-3-7-15-12(9-13)4-8-16(25-15)29-14-5-6-14/h3-4,7-9,11,14,28H,5-6,10H2,1-2H3,(H2,22,23,24) | 定義日: | 2014-07-14 | 最終更新日: | 2014-09-05 | 公開日: | 2014-08-27 | 識別子(ID): | 1-{4-amino-3-[2-(cyclopropyloxy)quinolin-6-yl]-1H-pyrazolo[3,4-d]pyrimidin-1-yl}-2-methylpropan-2-ol |
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![YNC YNC](https://data.pdbj.org/pdbjplus/data/cc/svg/YNC.svg) | YNC | 表記: | TETRADEC-13-YNOIC ACID - COA THIOESTER | 組成式: | C35 H58 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)CCCCCCCCCCCC#C | InChi: | InChI=1S/C35H58N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h1,22-24,28-30,34,45-46H,5-21H2,2-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/t24-,28-,29-,30+,34-/m1/s1 | 定義日: | 2012-10-13 | 最終更新日: | 2014-09-05 | 公開日: | 2014-01-15 | 識別子(ID): | S-{(3R,5S,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} tetradec-13-ynethioate (non-preferred name) |
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![S35 S35](https://data.pdbj.org/pdbjplus/data/cc/svg/S35.svg) | S35 | 表記: | (3S)-3-({[1-(2-fluorophenyl)-5-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}-1H-pyrazol-3-yl]carbonyl}amino)-3-(2-methylphenyl)propanoic acid | 組成式: | C26 H30 F N3 O5 | SMILES: | O=C(O)CC(c1ccccc1C)NC(=O)c3nn(c2c(F)cccc2)c(OCC(O)C(C)(C)C)c3 | InChi: | InChI=1S/C26H30FN3O5/c1-16-9-5-6-10-17(16)19(14-24(32)33)28-25(34)20-13-23(35-15-22(31)26(2,3)4)30(29-20)21-12-8-7-11-18(21)27/h5-13,19,22,31H,14-15H2,1-4H3,(H,28,34)(H,32,33)/t19-,22-/m0/s1 | 定義日: | 2012-06-22 | 最終更新日: | 2014-09-05 | 公開日: | 2012-09-21 | 識別子(ID): | (3S)-3-({[1-(2-fluorophenyl)-5-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}-1H-pyrazol-3-yl]carbonyl}amino)-3-(2-methylphenyl)propanoic acid |
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![VFC VFC](https://data.pdbj.org/pdbjplus/data/cc/svg/VFC.svg) | VFC | 表記: | N-[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxidanylidene-propan-2-yl]-2-(6-fluoranyl-1-methyl-indazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide | 組成式: | C22 H19 F N8 O2 | SMILES: | N#CC5CN(C(=O)C(NC(=O)c2cnc1ncc(nc12)c4nn(c3cc(F)ccc34)C)C)C5 | InChi: | InChI=1S/C22H19FN8O2/c1-11(22(33)31-9-12(6-24)10-31)27-21(32)15-7-25-20-19(15)28-16(8-26-20)18-14-4-3-13(23)5-17(14)30(2)29-18/h3-5,7-8,11-12H,9-10H2,1-2H3,(H,25,26)(H,27,32)/t11-/m1/s1 | 定義日: | 2012-11-16 | 最終更新日: | 2014-09-05 | 公開日: | 2013-09-25 | 識別子(ID): | N-[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]-2-(6-fluoro-1-methyl-1H-indazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide |
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