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

DXS

概要
表記:2-[1-(4-chlorobenzene-1-carbonyl)-5-methoxy-2-methyl-1H-indol-3-yl]-N-[2-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)ethyl]acetamide
組成式:C33 H33 Cl N4 O5 S
電荷:0
化学式量:633.157 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs12.012-[1-(4-chlorobenzene-1-carbonyl)-5-methoxy-2-methyl-1H-indol-3-yl]-N-[2-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)ethyl]acetamide
OpenEye OEToolkits2.0.62-[1-(4-chlorophenyl)carbonyl-5-methoxy-2-methyl-indol-3-yl]-~{N}-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethyl]ethanamide

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01c2(c1c(ccc(OC)c1)n(c2C)C(c3ccc(cc3)Cl)=O)CC(NCCNS(c5c4cccc(c4ccc5)N(C)C)(=O)=O)=O
InChIInChI1.03InChI=1S/C33H33ClN4O5S/c1-21-27(28-19-24(43-4)15-16-30(28)38(21)33(40)22-11-13-23(34)14-12-22)20-32(39)35-17-18-36-44(41,42)31-10-6-7-25-26(31)8-5-9-29(25)37(2)3/h5-16,19,36H,17-18,20H2,1-4H3,(H,35,39)
InChIKeyInChI1.03GWNNEESLGDFXNP-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385COc1ccc2n(c(C)c(CC(=O)NCCN[S](=O)(=O)c3cccc4c(cccc34)N(C)C)c2c1)C(=O)c5ccc(Cl)cc5
SMILESCACTVS3.385COc1ccc2n(c(C)c(CC(=O)NCCN[S](=O)(=O)c3cccc4c(cccc34)N(C)C)c2c1)C(=O)c5ccc(Cl)cc5
SMILES_CANONICALOpenEye OEToolkits2.0.6Cc1c(c2cc(ccc2n1C(=O)c3ccc(cc3)Cl)OC)CC(=O)NCCNS(=O)(=O)c4cccc5c4cccc5N(C)C
SMILESOpenEye OEToolkits2.0.6Cc1c(c2cc(ccc2n1C(=O)c3ccc(cc3)Cl)OC)CC(=O)NCCNS(=O)(=O)c4cccc5c4cccc5N(C)C

224931

件を2024-09-11に公開中

PDB statisticsPDBj update infoContact PDBjnumon