Loading
PDBj
English日本語简体中文繁體中文한국어
✖
ﾒﾆｭｰPDBj@FacebookPDBj@TwitterPDBj@YouTubewwPDB FoundationwwPDB
RCSB PDBPDBeBMRBAdv. SearchSearch help
概要配置情報関連するPDBエントリー

WX9

概要
表記:3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-1-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]-5-(trifluoromethyl)pyridin-2-one
組成式:C26 H27 F3 N6 O
電荷:0
化学式量:496.527 Da
分子種別:non-polymer

化合物名

プログラムバージョン表記
OpenEye OEToolkits2.0.73-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-1-[(1~{S})-1-(1-methylpyrazol-4-yl)ethyl]-5-(trifluoromethyl)pyridin-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
InChIInChI1.06InChI=1S/C26H27F3N6O/c1-16-10-25(11-16,24-32-30-15-33(24)3)20-7-5-6-18(8-20)22-9-21(26(27,28)29)14-35(23(22)36)17(2)19-12-31-34(4)13-19/h5-9,12-17H,10-11H2,1-4H3/t16-,17-,25+/m0/s1
InChIKeyInChI1.06QRNMXYQPWPALPI-XOWTYJCDSA-N
SMILES_CANONICALCACTVS3.385C[C@@H]1C[C@](C1)(c2cccc(c2)C3=CC(=CN([C@@H](C)c4cnn(C)c4)C3=O)C(F)(F)F)c5nncn5C
SMILESCACTVS3.385C[CH]1C[C](C1)(c2cccc(c2)C3=CC(=CN([CH](C)c4cnn(C)c4)C3=O)C(F)(F)F)c5nncn5C
SMILES_CANONICALOpenEye OEToolkits2.0.7CC1CC(C1)(c2cccc(c2)C3=CC(=CN(C3=O)[C@@H](C)c4cnn(c4)C)C(F)(F)F)c5nncn5C
SMILESOpenEye OEToolkits2.0.7CC1CC(C1)(c2cccc(c2)C3=CC(=CN(C3=O)C(C)c4cnn(c4)C)C(F)(F)F)c5nncn5C

224931

件を2024-09-11に公開中

PDB statisticsPDBj update infoContact PDBjnumon