Loading
PDBj
English日本語简体中文繁體中文한국어
✖
MenuPDBj@FacebookPDBj@TwitterPDBj@YouTubewwPDB FoundationwwPDB
RCSB PDBPDBeBMRBAdv. SearchSearch help
SummaryGeometryRelated PDB entries

A06

Summary
Name:(3S)-4-(5-chloro-1H-benzimidazol-2-yl)-3-(4-chlorophenyl)butanoic acid
Formula:C17 H14 Cl2 N2 O2
Formal charge:0
Formula weight:349.211 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.7(3~{R})-4-(5-chloranyl-1~{H}-benzimidazol-2-yl)-3-(4-chlorophenyl)butanoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.06InChI=1S/C17H14Cl2N2O2/c18-12-3-1-10(2-4-12)11(8-17(22)23)7-16-20-14-6-5-13(19)9-15(14)21-16/h1-6,9,11H,7-8H2,(H,20,21)(H,22,23)
InChIKeyInChI1.06MOXSMEYUODNXTB-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385OC(=O)CC(Cc1[nH]c2ccc(Cl)cc2n1)c3ccc(Cl)cc3
SMILESCACTVS3.385OC(=O)CC(Cc1[nH]c2ccc(Cl)cc2n1)c3ccc(Cl)cc3
SMILES_CANONICALOpenEye OEToolkits2.0.7c1cc(ccc1[C@H](Cc2[nH]c3ccc(cc3n2)Cl)CC(=O)O)Cl
SMILESOpenEye OEToolkits2.0.7c1cc(ccc1C(Cc2[nH]c3ccc(cc3n2)Cl)CC(=O)O)Cl

218853

PDB entries from 2024-04-24

PDB statisticsPDBj update infoContact PDBjnumon