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概要配置情報関連するPDBエントリー

30K

概要
表記:(3Z)-5-[(1-ethylpiperidin-4-yl)amino]-3-[(5-methoxy-1H-benzimidazol-2-yl)(phenyl)methylidene]-1,3-dihydro-2H-indol-2-one
組成式:C30 H31 N5 O2
電荷:0
化学式量:493.599 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(3Z)-5-[(1-ethylpiperidin-4-yl)amino]-3-[(5-methoxy-1H-benzimidazol-2-yl)(phenyl)methylidene]-1,3-dihydro-2H-indol-2-one
OpenEye OEToolkits1.9.2(3Z)-5-[(1-ethylpiperidin-4-yl)amino]-3-[(5-methoxy-1H-benzimidazol-2-yl)-phenyl-methylidene]-1H-indol-2-one

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01O=C6C(=C(/c1ccccc1)c3nc2cc(OC)ccc2n3)/c5cc(NC4CCN(CC)CC4)ccc5N6
InChIInChI1.03InChI=1S/C30H31N5O2/c1-3-35-15-13-20(14-16-35)31-21-9-11-24-23(17-21)28(30(36)34-24)27(19-7-5-4-6-8-19)29-32-25-12-10-22(37-2)18-26(25)33-29/h4-12,17-18,20,31H,3,13-16H2,1-2H3,(H,32,33)(H,34,36)/b28-27-
InChIKeyInChI1.03LETIJBVXDGOQFG-DQSJHHFOSA-N
SMILES_CANONICALCACTVS3.385CCN1CCC(CC1)Nc2ccc3NC(=O)\C(c3c2)=C(c4[nH]c5ccc(OC)cc5n4)\c6ccccc6
SMILESCACTVS3.385CCN1CCC(CC1)Nc2ccc3NC(=O)C(c3c2)=C(c4[nH]c5ccc(OC)cc5n4)c6ccccc6
SMILES_CANONICALOpenEye OEToolkits1.9.2CCN1CCC(CC1)Nc2ccc3c(c2)/C(=C(\c4ccccc4)/c5[nH]c6ccc(cc6n5)OC)/C(=O)N3
SMILESOpenEye OEToolkits1.9.2CCN1CCC(CC1)Nc2ccc3c(c2)C(=C(c4ccccc4)c5[nH]c6ccc(cc6n5)OC)C(=O)N3

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件を2024-10-09に公開中

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