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

9M3

概要
表記:N-[3-(4-amino-6-{[4-(morpholine-4-carbonyl)phenyl]amino}-1,3,5-triazin-2-yl)-2-methylphenyl]-4-tert-butylbenzamide
組成式:C32 H35 N7 O3
電荷:0
化学式量:565.665 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs12.01N-[3-(4-amino-6-{[4-(morpholine-4-carbonyl)phenyl]amino}-1,3,5-triazin-2-yl)-2-methylphenyl]-4-tert-butylbenzamide
OpenEye OEToolkits2.0.6~{N}-[3-[4-azanyl-6-[(4-morpholin-4-ylcarbonylphenyl)amino]-1,3,5-triazin-2-yl]-2-methyl-phenyl]-4-~{tert}-butyl-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
SMILESACDLabs12.01c1cc(c(C)c(c1)NC(=O)c2ccc(C(C)(C)C)cc2)c3nc(nc(n3)Nc4ccc(cc4)C(=O)N5CCOCC5)N
InChIInChI1.03InChI=1S/C32H35N7O3/c1-20-25(6-5-7-26(20)35-28(40)21-8-12-23(13-9-21)32(2,3)4)27-36-30(33)38-31(37-27)34-24-14-10-22(11-15-24)29(41)39-16-18-42-19-17-39/h5-15H,16-19H2,1-4H3,(H,35,40)(H3,33,34,36,37,38)
InChIKeyInChI1.03BRQYZNVVGDQNTM-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Cc1c(NC(=O)c2ccc(cc2)C(C)(C)C)cccc1c3nc(N)nc(Nc4ccc(cc4)C(=O)N5CCOCC5)n3
SMILESCACTVS3.385Cc1c(NC(=O)c2ccc(cc2)C(C)(C)C)cccc1c3nc(N)nc(Nc4ccc(cc4)C(=O)N5CCOCC5)n3
SMILES_CANONICALOpenEye OEToolkits2.0.6Cc1c(cccc1NC(=O)c2ccc(cc2)C(C)(C)C)c3nc(nc(n3)Nc4ccc(cc4)C(=O)N5CCOCC5)N
SMILESOpenEye OEToolkits2.0.6Cc1c(cccc1NC(=O)c2ccc(cc2)C(C)(C)C)c3nc(nc(n3)Nc4ccc(cc4)C(=O)N5CCOCC5)N

222415

件を2024-07-10に公開中

PDB statisticsPDBj update infoContact PDBjnumon