Loading
PDBj
MenuPDBj@FacebookPDBj@TwitterPDBj@YouTubewwPDB FoundationwwPDB
RCSB PDBPDBeBMRBAdv. SearchSearch help

RJX

Summary
Name:4-[2-(3-chlorophenyl)acetamido]isoquinoline-6-carboxylic acid
Formula:C18 H13 Cl N2 O3
Formal charge:0
Formula weight:340.76 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.014-[2-(3-chlorophenyl)acetamido]isoquinoline-6-carboxylic acid
OpenEye OEToolkits2.0.74-[2-(3-chlorophenyl)ethanoylamino]isoquinoline-6-carboxylic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Clc1cccc(c1)CC(=O)Nc1cncc2ccc(cc21)C(=O)O
InChIInChI1.06InChI=1S/C18H13ClN2O3/c19-14-3-1-2-11(6-14)7-17(22)21-16-10-20-9-13-5-4-12(18(23)24)8-15(13)16/h1-6,8-10H,7H2,(H,21,22)(H,23,24)
InChIKeyInChI1.06UKFWXTVAPKPVEE-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385OC(=O)c1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1
SMILESCACTVS3.385OC(=O)c1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1
SMILES_CANONICALOpenEye OEToolkits2.0.7c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2cc(cc3)C(=O)O
SMILESOpenEye OEToolkits2.0.7c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2cc(cc3)C(=O)O

227111

數據於2024-11-06公開中

PDB statisticsPDBj update infoContact PDBjnumon