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

390

概要
表記:4-{2-[(2-chloro-4-fluorophenyl)amino]-5-methylpyrimidin-4-yl}-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide
組成式:C24 H20 Cl2 F N5 O2
電荷:0
化学式量:500.352 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs12.014-{2-[(2-chloro-4-fluorophenyl)amino]-5-methylpyrimidin-4-yl}-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide
OpenEye OEToolkits1.7.64-[2-[(2-chloranyl-4-fluoranyl-phenyl)amino]-5-methyl-pyrimidin-4-yl]-N-[(1S)-1-(3-chlorophenyl)-2-oxidanyl-ethyl]-1H-pyrrole-2-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
SMILESACDLabs12.01Clc1cccc(c1)C(NC(=O)c4cc(c2nc(ncc2C)Nc3ccc(F)cc3Cl)cn4)CO
InChIInChI1.03InChI=1S/C24H20Cl2FN5O2/c1-13-10-29-24(31-19-6-5-17(27)9-18(19)26)32-22(13)15-8-20(28-11-15)23(34)30-21(12-33)14-3-2-4-16(25)7-14/h2-11,21,28,33H,12H2,1H3,(H,30,34)(H,29,31,32)/t21-/m1/s1
InChIKeyInChI1.03WUTVMXLIGHTZJC-OAQYLSRUSA-N
SMILES_CANONICALCACTVS3.385Cc1cnc(Nc2ccc(F)cc2Cl)nc1c3c[nH]c(c3)C(=O)N[C@H](CO)c4cccc(Cl)c4
SMILESCACTVS3.385Cc1cnc(Nc2ccc(F)cc2Cl)nc1c3c[nH]c(c3)C(=O)N[CH](CO)c4cccc(Cl)c4
SMILES_CANONICALOpenEye OEToolkits1.7.6Cc1cnc(nc1c2cc([nH]c2)C(=O)N[C@H](CO)c3cccc(c3)Cl)Nc4ccc(cc4Cl)F
SMILESOpenEye OEToolkits1.7.6Cc1cnc(nc1c2cc([nH]c2)C(=O)NC(CO)c3cccc(c3)Cl)Nc4ccc(cc4Cl)F

222624

件を2024-07-17に公開中

PDB statisticsPDBj update infoContact PDBjnumon