PDB Chemical Component FEG

Ideal Model

Chemical Description

Name 5'-O-[(S)-{[2-(carboxymethyl)-6-hydroxy-3,5-dimethylpyridin-4-yl]oxy}(hydroxy)phosphoryl]guanosine
Formula C19 H23 N6 O11 P
Formal charge 0
Molecular weight 542.393 g/mol
Component type NON-POLYMER

Chemical features

Atom count 60
Chiral atom count 5
Chiral atoms P1 C4S C3S C2S C1S
Bond count 63
Aromatic bond count 11

Chemical Identifiers

Systematic name (ACDLabs) 5'-O-[(S)-{[2-(carboxymethyl)-6-hydroxy-3,5-dimethylpyridin-4-yl]oxy}(hydroxy)phosphoryl]guanosine
Systematic name (OpenEye OEToolkits) 2-[4-[[(3S,4R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-6-hydroxy-3,5-dimethyl-pyridin-2-yl]ethanoic acid

Chemical Descriptors

Stereo SMILES (CACTVS) Cc1c(O)nc(CC(O)=O)c(C)c1O[P@](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4C(=O)NC(=Nc34)N
SMILES (CACTVS) Cc1c(O)nc(CC(O)=O)c(C)c1O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)n3cnc4C(=O)NC(=Nc34)N
Stereo SMILES (OpenEye) Cc1c(nc(c(c1O[P@@](=O)(O)OCC2[C@H]([C@H](C(O2)n3cnc4c3N=C(NC4=O)N)O)O)C)O)CC(=O)O
InChI descriptor InChI=1/C19H23N6O11P/c1-6-8(3-10(26)27)22-16(30)7(2)14(6)36-37(32,33)34-4-9-12(28)13(29)18(35-9)25-5-21-11-15(25)23-19(20)24-17(11)31/h5,9,12-13,18,28-29H,3-4H2,1-2H3,(H,22,30)(H,26,27)(H,32,33)(H3,20,23,24,31)/t9-,12-,13-,18-/m1/s1/f/h24,26,30,32H,20H2
InChIKey descriptor GTHOTKPHMGEHFD-APDYRSFWDK

Status Information

Last modified 2008-12-05
Created 2008-06-09
Release status REL
Model PDB code 3DAF
Processing site RCSB