PDB Chemical Component DPY

Ideal Model

Chemical Description

Name 2-DEOXYRIBOFURANOSYL-PYRIDINE-2,6-DICARBOXYLIC ACID-5'-MONOPHOSPHATE
Formula C12 H14 N O10 P
Formal charge 0
Molecular weight 363.214 g/mol
Component type DNA LINKING

Chemical features

Atom count 38
Chiral atom count 3
Chiral atoms C4' C1' C3'
Observed leaving atoms O3P H3T
Bond count 39
Aromatic bond count 6

Chemical Identifiers

Systematic name (ACDLabs) (1R)-1,4-anhydro-2-deoxy-1-(2,6-dicarboxypyridin-3-yl)-5-O-phosphono-D-erythro-pentitol
Systematic name (OpenEye OEToolkits) 3-[(2R,4S,5R)-4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]pyridine-2,6-dicarboxylic acid

Chemical Descriptors

Stereo SMILES (CACTVS) O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)c2ccc(nc2C(O)=O)C(O)=O
SMILES (CACTVS) O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)c2ccc(nc2C(O)=O)C(O)=O
Stereo SMILES (OpenEye) c1cc(nc(c1[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O)C(=O)O)C(=O)O
InChI descriptor InChI=1/C12H14NO10P/c14-7-3-8(23-9(7)4-22-24(19,20)21)5-1-2-6(11(15)16)13-10(5)12(17)18/h1-2,7-9,14H,3-4H2,(H,15,16)(H,17,18)(H2,19,20,21)/t7-,8+,9+/m0/s1/f/h15,17,19-20H
InChIKey descriptor CHBIMKWOMAYTSS-PZOJVXJNDE

Status Information

Last modified 2009-01-07
Created 2001-06-25
Release status REL
Processing site RCSB