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概要配置情報関連するPDBエントリー

XB5

概要
表記:5-[2-(dimethylamino)ethoxy]-N-{(1R)-1-[(3M,5P)-3-(1-ethyl-1H-pyrazol-3-yl)-5-(1-methyl-1H-pyrazol-4-yl)phenyl]ethyl}-2-methylbenzamide
組成式:C29 H36 N6 O2
電荷:0
化学式量:500.635 Da
分子種別:non-polymer

化合物名

プログラムバージョン表記
ACDLabs12.015-[2-(dimethylamino)ethoxy]-N-{(1R)-1-[(3M,5P)-3-(1-ethyl-1H-pyrazol-3-yl)-5-(1-methyl-1H-pyrazol-4-yl)phenyl]ethyl}-2-methylbenzamide
OpenEye OEToolkits2.0.75-[2-(dimethylamino)ethoxy]-~{N}-[(1~{R})-1-[3-(1-ethylpyrazol-3-yl)-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methyl-benzamide

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01CCn1ccc(n1)c1cc(cc(c1)c1cn(C)nc1)C(C)NC(=O)c1cc(OCCN(C)C)ccc1C
InChIInChI1.06InChI=1S/C29H36N6O2/c1-7-35-11-10-28(32-35)24-15-22(14-23(16-24)25-18-30-34(6)19-25)21(3)31-29(36)27-17-26(9-8-20(27)2)37-13-12-33(4)5/h8-11,14-19,21H,7,12-13H2,1-6H3,(H,31,36)
InChIKeyInChI1.06ZOMNORZQANASQP-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CCn1ccc(n1)c2cc(cc(c2)c3cnn(C)c3)[C@@H](C)NC(=O)c4cc(OCCN(C)C)ccc4C
SMILESCACTVS3.385CCn1ccc(n1)c2cc(cc(c2)c3cnn(C)c3)[CH](C)NC(=O)c4cc(OCCN(C)C)ccc4C
SMILES_CANONICALOpenEye OEToolkits2.0.7CCn1ccc(n1)c2cc(cc(c2)[C@@H](C)NC(=O)c3cc(ccc3C)OCCN(C)C)c4cnn(c4)C
SMILESOpenEye OEToolkits2.0.7CCn1ccc(n1)c2cc(cc(c2)C(C)NC(=O)c3cc(ccc3C)OCCN(C)C)c4cnn(c4)C

225946

件を2024-10-09に公開中

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