PDB Chemical Component 2C5

Ideal Model

Chemical Description

Name 2-CHLORO-5-(3-CHLORO-PHENYL)-6-[(4-CYANO-PHENYL)-(3-METHYL-3H-IMIDAZOL-4-YL)- METHOXYMETHYL]-NICOTINONITRILE
Formula C25 H17 Cl2 N5 O
Formal charge 0
Molecular weight 474.341 g/mol
Component type NON-POLYMER

Chemical features

Atom count 50
Chiral atom count 1
Chiral atoms C38
Bond count 53
Aromatic bond count 23

Chemical Identifiers

Systematic name (ACDLabs) 2-chloro-5-(3-chlorophenyl)-6-{[(R)-(4-cyanophenyl)(1-methyl-1H-imidazol-5-yl)methoxy]methyl}pyridine-3-carbonitrile
Systematic name (OpenEye OEToolkits) 2-chloro-5-(3-chlorophenyl)-6-[[(R)-(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]pyridine-3-carbonitrile

Chemical Descriptors

Stereo SMILES (CACTVS) Cn1cncc1[C@H](OCc2nc(Cl)c(cc2c3cccc(Cl)c3)C#N)c4ccc(cc4)C#N
SMILES (CACTVS) Cn1cncc1[CH](OCc2nc(Cl)c(cc2c3cccc(Cl)c3)C#N)c4ccc(cc4)C#N
Stereo SMILES (OpenEye) Cn1cncc1[C@@H](c2ccc(cc2)C#N)OCc3c(cc(c(n3)Cl)C#N)c4cccc(c4)Cl
InChI descriptor InChI=1/C25H17Cl2N5O/c1-32-15-30-13-23(32)24(17-7-5-16(11-28)6-8-17)33-14-22-21(10-19(12-29)25(27)31-22)18-3-2-4-20(26)9-18/h2-10,13,15,24H,14H2,1H3/t24-/m1/s1
InChIKey descriptor JVWHVGIRXILXMU-XMMPIXPABM

Status Information

Last modified 2008-10-14
Created 2003-01-16
Release status REL
Model PDB code 1NI1
Processing site RCSB