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概要配置情報関連するPDBエントリー

88J

概要
表記:(S)-[4-chloro-2-(dimethylamino)-3-phenylquinolin-6-yl](1-methyl-1H-imidazol-5-yl)(pyridin-4-yl)methanol
組成式:C27 H24 Cl N5 O
電荷:0
化学式量:469.965 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs12.01(S)-[4-chloro-2-(dimethylamino)-3-phenylquinolin-6-yl](1-methyl-1H-imidazol-5-yl)(pyridin-4-yl)methanol
OpenEye OEToolkits2.0.6(~{S})-[4-chloranyl-2-(dimethylamino)-3-phenyl-quinolin-6-yl]-(3-methylimidazol-4-yl)-pyridin-4-yl-methanol

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01c1ccc(cc1)c3c(N(C)C)nc2ccc(cc2c3Cl)C(c4ccncc4)(c5cncn5C)O
InChIInChI1.03InChI=1S/C27H24ClN5O/c1-32(2)26-24(18-7-5-4-6-8-18)25(28)21-15-20(9-10-22(21)31-26)27(34,19-11-13-29-14-12-19)23-16-30-17-33(23)3/h4-17,34H,1-3H3/t27-/m1/s1
InChIKeyInChI1.03SEJAMGYPDDPTHR-HHHXNRCGSA-N
SMILES_CANONICALCACTVS3.385CN(C)c1nc2ccc(cc2c(Cl)c1c3ccccc3)[C@](O)(c4ccncc4)c5cncn5C
SMILESCACTVS3.385CN(C)c1nc2ccc(cc2c(Cl)c1c3ccccc3)[C](O)(c4ccncc4)c5cncn5C
SMILES_CANONICALOpenEye OEToolkits2.0.6Cn1cncc1[C@@](c2ccncc2)(c3ccc4c(c3)c(c(c(n4)N(C)C)c5ccccc5)Cl)O
SMILESOpenEye OEToolkits2.0.6Cn1cncc1C(c2ccncc2)(c3ccc4c(c3)c(c(c(n4)N(C)C)c5ccccc5)Cl)O

222415

件を2024-07-10に公開中

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