PDB Chemical Component PGS

Ideal Model

Chemical Description

Name 2-DEAZO-6-THIOPHOSPHATE GUANOSINE-5'-MONOPHOSPHATE
Formula C10 H15 N4 O10 P2 S
Formal charge 1
Molecular weight 445.259 g/mol
Component type NON-POLYMER

Chemical features

Atom count 42
Chiral atom count 4
Chiral atoms C4' C3' C2' C1'
Bond count 44
Aromatic bond count 10

Chemical Identifiers

Systematic name (ACDLabs) 9-(5-O-phosphono-beta-D-ribofuranosyl)-6-(phosphonosulfanyl)-9H-purin-1-ium
Systematic name (OpenEye OEToolkits) [9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]purin-1-ium-6-yl]sulfanylphosphonic acid

Chemical Descriptors

Stereo SMILES (CACTVS) O[C@@H]1[C@@H](CO[P](O)(O)=O)O[C@H]([C@@H]1O)n2cnc3c(S[P](O)(O)=O)[nH+]cnc23
SMILES (CACTVS) O[CH]1[CH](CO[P](O)(O)=O)O[CH]([CH]1O)n2cnc3c(S[P](O)(O)=O)[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)SP(=O)(O)O
InChI descriptor InChI=1/C10H14N4O10P2S/c15-6-4(1-23-25(17,18)19)24-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)27-26(20,21)22/h2-4,6-7,10,15-16H,1H2,(H2,17,18,19)(H2,20,21,22)/p+1/t4-,6-,7-,10-/m1/s1/fC10H15N4O10P2S/h12,17-18,20-21H/q+1
InChIKey descriptor NYBPOGVUIOPXHI-YMLKADMZDU

Status Information

Last modified 2008-10-14
Created 1999-07-08
Release status REL
Replaces SPG
Model PDB code 1KSZ
Processing site RCSB