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概要配置情報関連するPDBエントリー

JR0

概要
表記:N-benzyl-2-{4-[4-(4,5-dimethoxy-1H-indole-2-carbonyl)piperazine-1-carbonyl]piperidin-1-yl}-6-methylpyrimidine-4-carboxamide
組成式:C34 H39 N7 O5
電荷:0
化学式量:625.717 Da
分子種別:non-polymer

化合物名

プログラムバージョン表記
ACDLabs12.01N-benzyl-2-{4-[4-(4,5-dimethoxy-1H-indole-2-carbonyl)piperazine-1-carbonyl]piperidin-1-yl}-6-methylpyrimidine-4-carboxamide
OpenEye OEToolkits2.0.72-[4-[4-[(4,5-dimethoxy-1~{H}-indol-2-yl)carbonyl]piperazin-1-yl]carbonylpiperidin-1-yl]-6-methyl-~{N}-(phenylmethyl)pyrimidine-4-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
SMILESACDLabs12.01O=C(C1CCN(CC1)c1nc(C)cc(n1)C(=O)NCc1ccccc1)N1CCN(CC1)C(=O)c1cc2c(OC)c(OC)ccc2[NH]1
InChIInChI1.06InChI=1S/C34H39N7O5/c1-22-19-27(31(42)35-21-23-7-5-4-6-8-23)38-34(36-22)41-13-11-24(12-14-41)32(43)39-15-17-40(18-16-39)33(44)28-20-25-26(37-28)9-10-29(45-2)30(25)46-3/h4-10,19-20,24,37H,11-18,21H2,1-3H3,(H,35,42)
InChIKeyInChI1.06PJHZEAWAAMNJHJ-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385COc1ccc2[nH]c(cc2c1OC)C(=O)N3CCN(CC3)C(=O)C4CCN(CC4)c5nc(C)cc(n5)C(=O)NCc6ccccc6
SMILESCACTVS3.385COc1ccc2[nH]c(cc2c1OC)C(=O)N3CCN(CC3)C(=O)C4CCN(CC4)c5nc(C)cc(n5)C(=O)NCc6ccccc6
SMILES_CANONICALOpenEye OEToolkits2.0.7Cc1cc(nc(n1)N2CCC(CC2)C(=O)N3CCN(CC3)C(=O)c4cc5c([nH]4)ccc(c5OC)OC)C(=O)NCc6ccccc6
SMILESOpenEye OEToolkits2.0.7Cc1cc(nc(n1)N2CCC(CC2)C(=O)N3CCN(CC3)C(=O)c4cc5c([nH]4)ccc(c5OC)OC)C(=O)NCc6ccccc6

227344

件を2024-11-13に公開中

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