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概要配置情報関連するPDBエントリー

NH7

概要
表記:2-[(S)-(4-chlorophenyl)(hydroxy)(1-methyl-1H-imidazol-5-yl)methyl]-N-morpholin-4-yl-7-phenyl-1-benzofuran-5-carboxamide
組成式:C30 H27 Cl N4 O4
電荷:0
化学式量:543.013 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs10.042-[(S)-(4-chlorophenyl)(hydroxy)(1-methyl-1H-imidazol-5-yl)methyl]-N-morpholin-4-yl-7-phenyl-1-benzofuran-5-carboxamide
OpenEye OEToolkits1.5.02-[(S)-(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-N-morpholin-4-yl-7-phenyl-1-benzofuran-5-carboxamide

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs10.04O=C(NN1CCOCC1)c4cc2cc(oc2c(c3ccccc3)c4)C(O)(c5ccc(Cl)cc5)c6cncn6C
SMILES_CANONICALCACTVS3.341Cn1cncc1[C@](O)(c2oc3c(cc(cc3c4ccccc4)C(=O)NN5CCOCC5)c2)c6ccc(Cl)cc6
SMILESCACTVS3.341Cn1cncc1[C](O)(c2oc3c(cc(cc3c4ccccc4)C(=O)NN5CCOCC5)c2)c6ccc(Cl)cc6
SMILES_CANONICALOpenEye OEToolkits1.5.0Cn1cncc1[C@@](c2ccc(cc2)Cl)(c3cc4cc(cc(c4o3)c5ccccc5)C(=O)NN6CCOCC6)O
SMILESOpenEye OEToolkits1.5.0Cn1cncc1C(c2ccc(cc2)Cl)(c3cc4cc(cc(c4o3)c5ccccc5)C(=O)NN6CCOCC6)O
InChIInChI1.03InChI=1S/C30H27ClN4O4/c1-34-19-32-18-26(34)30(37,23-7-9-24(31)10-8-23)27-17-21-15-22(29(36)33-35-11-13-38-14-12-35)16-25(28(21)39-27)20-5-3-2-4-6-20/h2-10,15-19,37H,11-14H2,1H3,(H,33,36)/t30-/m0/s1
InChIKeyInChI1.03DEXSDZQNSUQUAY-PMERELPUSA-N

222415

件を2024-07-10に公開中

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