PDB Chemical Component CPR

Ideal Model

Chemical Description

Name 6-CHLOROPURINE RIBOSIDE, 5'-MONOPHOSPHATE
Formula C10 H13 Cl N4 O7 P
Formal charge 1
Molecular weight 367.660 g/mol
Component type NON-POLYMER

Chemical features

Atom count 36
Chiral atom count 4
Chiral atoms C4' C3' C2' C1'
Observed leaving atoms CL
Bond count 38
Aromatic bond count 10

Chemical Identifiers

Systematic name (ACDLabs) 6-chloro-9-(5-O-phosphono-beta-D-ribofuranosyl)-9H-purin-1-ium
Systematic name (OpenEye OEToolkits) [(2R,3S,4R,5R)-5-(6-chloropurin-1-ium-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl dihydrogen phosphate

Chemical Descriptors

Stereo SMILES (CACTVS) O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3c(Cl)[nH+]cnc23
SMILES (CACTVS) O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)n2cnc3c(Cl)[nH+]cnc23
Stereo SMILES (OpenEye) c1[nH+]c(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)Cl
InChI descriptor InChI=1/C10H12ClN4O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,18,19,20)/p+1/t4-,6-,7-,10-/m1/s1/fC10H13ClN4O7P/h12,18-19H/q+1
InChIKey descriptor ALOBOMYIOYNCBS-RHRYTODMDT

Status Information

Last modified 2008-10-14
Created 1999-07-08
Release status REL
Model PDB code 1B3O
Processing site EBI