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

GIG

概要
表記:METHYL (5-{4-[({[2-FLUORO-5-(TRIFLUOROMETHYL)PHENYL]AMINO}CARBONYL)AMINO]PHENOXY}-1H-BENZIMIDAZOL-2-YL)CARBAMATE
組成式:C23 H17 F4 N5 O4
電荷:0
化学式量:503.406 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs10.04methyl {5-[4-({[2-fluoro-5-(trifluoromethyl)phenyl]carbamoyl}amino)phenoxy]-1H-benzimidazol-2-yl}carbamate
OpenEye OEToolkits1.5.0methyl N-[5-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]carbamate

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs10.04FC(F)(F)c1cc(c(F)cc1)NC(=O)Nc4ccc(Oc3ccc2c(nc(n2)NC(=O)OC)c3)cc4
SMILES_CANONICALCACTVS3.341COC(=O)Nc1[nH]c2ccc(Oc3ccc(NC(=O)Nc4cc(ccc4F)C(F)(F)F)cc3)cc2n1
SMILESCACTVS3.341COC(=O)Nc1[nH]c2ccc(Oc3ccc(NC(=O)Nc4cc(ccc4F)C(F)(F)F)cc3)cc2n1
SMILES_CANONICALOpenEye OEToolkits1.5.0COC(=O)Nc1[nH]c2ccc(cc2n1)Oc3ccc(cc3)NC(=O)Nc4cc(ccc4F)C(F)(F)F
SMILESOpenEye OEToolkits1.5.0COC(=O)Nc1[nH]c2ccc(cc2n1)Oc3ccc(cc3)NC(=O)Nc4cc(ccc4F)C(F)(F)F
InChIInChI1.03InChI=1S/C23H17F4N5O4/c1-35-22(34)32-20-29-17-9-7-15(11-19(17)30-20)36-14-5-3-13(4-6-14)28-21(33)31-18-10-12(23(25,26)27)2-8-16(18)24/h2-11H,1H3,(H2,28,31,33)(H2,29,30,32,34)
InChIKeyInChI1.03KADQEUOYNAPXRD-UHFFFAOYSA-N

222926

件を2024-07-24に公開中

PDB statisticsPDBj update infoContact PDBjnumon