PDB Chemical Component ECN

Ideal Model

Chemical Description

Name 1-[(2S)-2-[(4-CHLOROBENZYL)OXY]-2-(2,4-DICHLOROPHENYL)ETHYL]-1H-IMIDAZOLE
Formula C18 H15 Cl3 N2 O
Formal charge 0
Molecular weight 381.684 g/mol
Component type NON-POLYMER

Chemical features

Atom count 39
Chiral atom count 0
Bond count 41
Aromatic bond count 0

Chemical Identifiers

Systematic name (ACDLabs) 1-[(2S)-2-[(4-chlorobenzyl)oxy]-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole
Systematic name (OpenEye OEToolkits) 1-[(2S)-2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole

Chemical Descriptors

Stereo SMILES (CACTVS) Clc1ccc(CO[C@H](Cn2ccnc2)c3ccc(Cl)cc3Cl)cc1
SMILES (CACTVS) Clc1ccc(CO[CH](Cn2ccnc2)c3ccc(Cl)cc3Cl)cc1
Stereo SMILES (OpenEye) c1cc(ccc1CO[C@H](Cn2ccnc2)c3ccc(cc3Cl)Cl)Cl
InChI descriptor InChI=1/C18H15Cl3N2O/c19-14-3-1-13(2-4-14)11-24-18(10-23-8-7-22-12-23)16-6-5-15(20)9-17(16)21/h1-9,12,18H,10-11H2/t18-/m1/s1
InChIKey descriptor LEZWWPYKPKIXLL-GOSISDBHBO

Status Information

Last modified 2008-10-14
Created 2007-03-12
Release status REL
Processing site RCSB