PDB Chemical Component 94M

Ideal Model

Chemical Description

Name 6-chloro-9-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-9H-purin-2-amine
Formula C14 H15 Cl N6 O
Formal charge 0
Molecular weight 318.762 g/mol
Component type NON-POLYMER

Chemical features

Atom count 37
Chiral atom count 0
Bond count 39
Aromatic bond count 16

Chemical Identifiers

Systematic name (ACDLabs) 6-chloro-9-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-9H-purin-2-amine
Systematic name (OpenEye OEToolkits) 6-chloro-9-[(4-methoxy-3,5-dimethyl-pyridin-2-yl)methyl]purin-2-amine

Chemical Descriptors

Stereo SMILES (CACTVS) COc1c(C)cnc(Cn2cnc3c(Cl)nc(N)nc23)c1C
SMILES (CACTVS) COc1c(C)cnc(Cn2cnc3c(Cl)nc(N)nc23)c1C
Stereo SMILES (OpenEye) Cc1cnc(c(c1OC)C)Cn2cnc3c2nc(nc3Cl)N
InChI descriptor InChI=1S/C14H15ClN6O/c1-7-4-17-9(8(2)11(7)22-3)5-21-6-18-10-12(15)19-14(16)20-13(10)21/h4,6H,5H2,1-3H3,(H2,16,19,20)
InChIKey descriptor QULDDKSCVCJTPV-UHFFFAOYSA-N

Status Information

Last modified 2010-08-13
Created 2010-07-30
Release status REL
Model PDB code 3O6O
Processing site RCSB