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

RJO

概要
表記:(4S)-6-chloro-N-(6-fluoroisoquinolin-4-yl)-2-[2-(methylamino)-2-oxoethyl]-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
組成式:C22 H18 Cl F N4 O3
電荷:0
化学式量:440.855 Da
分子種別:non-polymer

化合物名

プログラムバージョン表記
ACDLabs12.01(4S)-6-chloro-N-(6-fluoroisoquinolin-4-yl)-2-[2-(methylamino)-2-oxoethyl]-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
OpenEye OEToolkits2.0.7(4~{S})-6-chloranyl-~{N}-(6-fluoranylisoquinolin-4-yl)-2-[2-(methylamino)-2-oxidanylidene-ethyl]-1-oxidanylidene-3,4-dihydroisoquinoline-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
SMILESACDLabs12.01Fc1cc2c(cc1)cncc2NC(=O)C1CN(CC(=O)NC)C(=O)c2ccc(Cl)cc21
InChIInChI1.06InChI=1S/C22H18ClFN4O3/c1-25-20(29)11-28-10-18(17-6-13(23)3-5-15(17)22(28)31)21(30)27-19-9-26-8-12-2-4-14(24)7-16(12)19/h2-9,18H,10-11H2,1H3,(H,25,29)(H,27,30)/t18-/m1/s1
InChIKeyInChI1.06ZCROYMPHCXUWGH-GOSISDBHSA-N
SMILES_CANONICALCACTVS3.385CNC(=O)CN1C[C@@H](C(=O)Nc2cncc3ccc(F)cc23)c4cc(Cl)ccc4C1=O
SMILESCACTVS3.385CNC(=O)CN1C[CH](C(=O)Nc2cncc3ccc(F)cc23)c4cc(Cl)ccc4C1=O
SMILES_CANONICALOpenEye OEToolkits2.0.7CNC(=O)CN1C[C@H](c2cc(ccc2C1=O)Cl)C(=O)Nc3cncc4c3cc(cc4)F
SMILESOpenEye OEToolkits2.0.7CNC(=O)CN1CC(c2cc(ccc2C1=O)Cl)C(=O)Nc3cncc4c3cc(cc4)F

226707

件を2024-10-30に公開中

PDB statisticsPDBj update infoContact PDBjnumon