PDB Chemical Component CAP

Ideal Model

Chemical Description

Name 2-CARBOXYARABINITOL-1,5-DIPHOSPHATE
Formula C6 H14 O13 P2
Formal charge 0
Molecular weight 356.115 g/mol
Component type SACCHARIDE

Chemical features

Atom count 35
Chiral atom count 3
Chiral atoms C2 C3 C4
Bond count 34
Aromatic bond count 0

Chemical Identifiers

Systematic name (ACDLabs) 5-O-phosphono-2-C-[(phosphonooxy)methyl]-D-ribonic acid
Systematic name (OpenEye OEToolkits) (2R,3R,4R)-2,3,4-trihydroxy-5-phosphonooxy-2-(phosphonooxymethyl)pentanoic acid

Chemical Descriptors

Stereo SMILES (CACTVS) O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@](O)(CO[P](O)(O)=O)C(O)=O
SMILES (CACTVS) O[CH](CO[P](O)(O)=O)[CH](O)[C](O)(CO[P](O)(O)=O)C(O)=O
Stereo SMILES (OpenEye) C([C@H]([C@H]([C@](COP(=O)(O)O)(C(=O)O)O)O)O)OP(=O)(O)O
InChI descriptor InChI=1/C6H14O13P2/c7-3(1-18-20(12,13)14)4(8)6(11,5(9)10)2-19-21(15,16)17/h3-4,7-8,11H,1-2H2,(H,9,10)(H2,12,13,14)(H2,15,16,17)/t3-,4-,6-/m1/s1/f/h9,12-13,15-16H
InChIKey descriptor ITHCSGCUQDMYAI-ZBEVVAEADR

Status Information

Last modified 2008-10-14
Created 1999-07-08
Release status REL
Processing site RCSB