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概要配置情報関連するPDBエントリー

O69

概要
表記:(2P)-2-(isoquinolin-4-yl)-1-[(1s,3R)-3-(methylcarbamoyl)cyclobutyl]-N-[(1S)-1-(naphthalen-2-yl)ethyl]-1H-benzimidazole-7-carboxamide
組成式:C35 H31 N5 O2
電荷:0
化学式量:553.653 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(2P)-2-(isoquinolin-4-yl)-1-[(1s,3R)-3-(methylcarbamoyl)cyclobutyl]-N-[(1S)-1-(naphthalen-2-yl)ethyl]-1H-benzimidazole-7-carboxamide
OpenEye OEToolkits2.0.72-isoquinolin-4-yl-3-[3-(methylcarbamoyl)cyclobutyl]-~{N}-[(1~{S})-1-naphthalen-2-ylethyl]benzimidazole-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
SMILESACDLabs12.01CNC(=O)C1CC(C1)n1c2c(cccc2nc1c1cncc2ccccc21)C(=O)NC(C)c1cc2ccccc2cc1
InChIInChI1.03InChI=1S/C35H31N5O2/c1-21(23-15-14-22-8-3-4-9-24(22)16-23)38-35(42)29-12-7-13-31-32(29)40(27-17-26(18-27)34(41)36-2)33(39-31)30-20-37-19-25-10-5-6-11-28(25)30/h3-16,19-21,26-27H,17-18H2,1-2H3,(H,36,41)(H,38,42)/t21-,26-,27+/m0/s1
InChIKeyInChI1.03YXZCMQAWBHCPMS-NJTBCWBZSA-N
SMILES_CANONICALCACTVS3.385CNC(=O)[C@@H]1C[C@@H](C1)n2c(nc3cccc(C(=O)N[C@@H](C)c4ccc5ccccc5c4)c23)c6cncc7ccccc67
SMILESCACTVS3.385CNC(=O)[CH]1C[CH](C1)n2c(nc3cccc(C(=O)N[CH](C)c4ccc5ccccc5c4)c23)c6cncc7ccccc67
SMILES_CANONICALOpenEye OEToolkits2.0.7C[C@@H](c1ccc2ccccc2c1)NC(=O)c3cccc4c3n(c(n4)c5cncc6c5cccc6)C7CC(C7)C(=O)NC
SMILESOpenEye OEToolkits2.0.7CC(c1ccc2ccccc2c1)NC(=O)c3cccc4c3n(c(n4)c5cncc6c5cccc6)C7CC(C7)C(=O)NC

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件を2024-11-06に公開中

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