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

337

概要
表記:N-benzyl-1-[5-({5-tert-butyl-2-methoxy-3-[(methylsulfonyl)amino]phenyl}carbamoyl)-2-methylphenyl]-1H-1,2,3-triazole-4-carboxamide
組成式:C30 H34 N6 O5 S
電荷:0
化学式量:590.693 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs10.04N-benzyl-1-[5-({5-tert-butyl-2-methoxy-3-[(methylsulfonyl)amino]phenyl}carbamoyl)-2-methylphenyl]-1H-1,2,3-triazole-4-carboxamide
OpenEye OEToolkits1.5.01-[5-[[5-tert-butyl-2-methoxy-3-(methylsulfonylamino)phenyl]carbamoyl]-2-methyl-phenyl]-N-(phenylmethyl)-1,2,3-triazole-4-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
SMILESACDLabs10.04O=S(=O)(Nc1cc(cc(c1OC)NC(=O)c2ccc(c(c2)n3nnc(c3)C(=O)NCc4ccccc4)C)C(C)(C)C)C
SMILES_CANONICALCACTVS3.341COc1c(NC(=O)c2ccc(C)c(c2)n3cc(nn3)C(=O)NCc4ccccc4)cc(cc1N[S](C)(=O)=O)C(C)(C)C
SMILESCACTVS3.341COc1c(NC(=O)c2ccc(C)c(c2)n3cc(nn3)C(=O)NCc4ccccc4)cc(cc1N[S](C)(=O)=O)C(C)(C)C
SMILES_CANONICALOpenEye OEToolkits1.5.0Cc1ccc(cc1n2cc(nn2)C(=O)NCc3ccccc3)C(=O)Nc4cc(cc(c4OC)NS(=O)(=O)C)C(C)(C)C
SMILESOpenEye OEToolkits1.5.0Cc1ccc(cc1n2cc(nn2)C(=O)NCc3ccccc3)C(=O)Nc4cc(cc(c4OC)NS(=O)(=O)C)C(C)(C)C
InChIInChI1.03InChI=1S/C30H34N6O5S/c1-19-12-13-21(14-26(19)36-18-25(33-35-36)29(38)31-17-20-10-8-7-9-11-20)28(37)32-23-15-22(30(2,3)4)16-24(27(23)41-5)34-42(6,39)40/h7-16,18,34H,17H2,1-6H3,(H,31,38)(H,32,37)
InChIKeyInChI1.03YVIHJEHDPKKGMU-UHFFFAOYSA-N

222415

件を2024-07-10に公開中

PDB statisticsPDBj update infoContact PDBjnumon