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

T5R

概要
表記:6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-benzothiazin-3-one
組成式:C23 H18 F3 N O4 S
電荷:0
化学式量:461.454 Da
分子種別:non-polymer

化合物名

プログラムバージョン表記
OpenEye OEToolkits2.0.76-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-benzothiazin-3-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/C23H18F3NO4S/c24-23(25,26)15-7-4-13(5-8-15)11-27-16-10-14(6-9-19(16)32-12-20(27)30)22(31)21-17(28)2-1-3-18(21)29/h4-10,28H,1-3,11-12H2
InChIKeyInChI1.06JAWDWPMQSRZCPA-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385OC1=C(C(=O)CCC1)C(=O)c2ccc3SCC(=O)N(Cc4ccc(cc4)C(F)(F)F)c3c2
SMILESCACTVS3.385OC1=C(C(=O)CCC1)C(=O)c2ccc3SCC(=O)N(Cc4ccc(cc4)C(F)(F)F)c3c2
SMILES_CANONICALOpenEye OEToolkits2.0.7c1cc(ccc1CN2c3cc(ccc3SCC2=O)C(=O)C4=C(CCCC4=O)O)C(F)(F)F
SMILESOpenEye OEToolkits2.0.7c1cc(ccc1CN2c3cc(ccc3SCC2=O)C(=O)C4=C(CCCC4=O)O)C(F)(F)F

224931

件を2024-09-11に公開中

PDB statisticsPDBj update infoContact PDBjnumon