PDB Chemical Component PCP

Ideal Model

Chemical Description

Name 1-ALPHA-PYROPHOSPHORYL-2-ALPHA,3-ALPHA-DIHYDROXY-4-BETA-CYCLOPENTANE-METHANOL-5-PHOSPHATE
Synonyms CARBOXYLIC PRPP; CPRPP
Formula C6 H15 O13 P3
Formal charge 0
Molecular weight 388.097 g/mol
Component type NON-POLYMER

Chemical features

Atom count 37
Chiral atom count 5
Chiral atoms C1 C2 C3 C4 PA
Bond count 37
Aromatic bond count 0

Chemical Identifiers

Systematic name (ACDLabs) (1S,2R,3R,4R)-2,3-dihydroxy-4-[(phosphonooxy)methyl]cyclopentyl trihydrogen diphosphate
Systematic name (OpenEye OEToolkits) [(1S,2R,3R,4R)-2,3-dihydroxy-4-(phosphonooxymethyl)cyclopentyl] phosphono hydrogen phosphate

Chemical Descriptors

Stereo SMILES (CACTVS) O[C@H]1[C@@H](O)[C@H](C[C@@H]1CO[P](O)(O)=O)O[P@@](O)(=O)O[P](O)(O)=O
SMILES (CACTVS) O[CH]1[CH](O)[CH](C[CH]1CO[P](O)(O)=O)O[P](O)(=O)O[P](O)(O)=O
Stereo SMILES (OpenEye) C1[C@@H]([C@H]([C@H]([C@H]1O[P@](=O)(O)OP(=O)(O)O)O)O)COP(=O)(O)O
InChI descriptor InChI=1/C6H15O13P3/c7-5-3(2-17-20(9,10)11)1-4(6(5)8)18-22(15,16)19-21(12,13)14/h3-8H,1-2H2,(H,15,16)(H2,9,10,11)(H2,12,13,14)/t3-,4+,5-,6+/m1/s1/f/h9-10,12-13,15H
InChIKey descriptor OICBXEWBKALHHB-GKWSEYACDD

Status Information

Last modified 2008-10-14
Created 1999-07-08
Release status REL
Model PDB code 1A96,1A95
Processing site RCSB