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概要配置情報関連するPDBエントリー

X18

概要
表記:N-[(1S)-1-(5-bromopyridin-2-yl)ethyl]-3-[(2R)-3,3-dimethylbutan-2-yl]-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxamide
組成式:C21 H25 Br N4 O2
電荷:0
化学式量:445.353 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-[(1S)-1-(5-bromopyridin-2-yl)ethyl]-3-[(2R)-3,3-dimethylbutan-2-yl]-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxamide
OpenEye OEToolkits2.0.7~{N}-[(1~{S})-1-(5-bromanylpyridin-2-yl)ethyl]-3-[(2~{R})-3,3-dimethylbutan-2-yl]-2-oxidanylidene-1~{H}-benzimidazole-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
SMILESACDLabs12.01Brc1ccc(nc1)C(C)NC(=O)c1ccc2NC(=O)N(c2c1)C(C)C(C)(C)C
InChIInChI1.06InChI=1S/C21H25BrN4O2/c1-12(16-9-7-15(22)11-23-16)24-19(27)14-6-8-17-18(10-14)26(20(28)25-17)13(2)21(3,4)5/h6-13H,1-5H3,(H,24,27)(H,25,28)/t12-,13+/m0/s1
InChIKeyInChI1.06DLMZWVVEARAWSJ-QWHCGFSZSA-N
SMILES_CANONICALCACTVS3.385C[C@H](NC(=O)c1ccc2NC(=O)N([C@H](C)C(C)(C)C)c2c1)c3ccc(Br)cn3
SMILESCACTVS3.385C[CH](NC(=O)c1ccc2NC(=O)N([CH](C)C(C)(C)C)c2c1)c3ccc(Br)cn3
SMILES_CANONICALOpenEye OEToolkits2.0.7C[C@@H](c1ccc(cn1)Br)NC(=O)c2ccc3c(c2)N(C(=O)N3)[C@H](C)C(C)(C)C
SMILESOpenEye OEToolkits2.0.7CC(c1ccc(cn1)Br)NC(=O)c2ccc3c(c2)N(C(=O)N3)C(C)C(C)(C)C

224931

件を2024-09-11に公開中

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