PDB Chemical Component UAP

Ideal Model

Chemical Description

Name 1,4-DIDEOXY-5-DEHYDRO-O2-SULFO-GLUCURONIC ACID
Formula C6 H8 O8 S
Formal charge 0
Molecular weight 240.188 g/mol
Component type NON-POLYMER

Chemical features

Atom count 23
Chiral atom count 2
Chiral atoms C2 C3
Bond count 23
Aromatic bond count 0

Chemical Identifiers

Systematic name (ACDLabs) 2,6-anhydro-3-deoxy-5-O-sulfo-L-threo-hex-2-enonic acid
Systematic name (OpenEye OEToolkits) (4S,5S)-4-hydroxy-5-sulfooxy-5,6-dihydro-4H-pyran-2-carboxylic acid

Chemical Descriptors

Stereo SMILES (CACTVS) O[C@H]1C=C(OC[C@@H]1O[S](O)(=O)=O)C(O)=O
SMILES (CACTVS) O[CH]1C=C(OC[CH]1O[S](O)(=O)=O)C(O)=O
Stereo SMILES (OpenEye) C1[C@@H]([C@H](C=C(O1)C(=O)O)O)OS(=O)(=O)O
InChI descriptor InChI=1/C6H8O8S/c7-3-1-4(6(8)9)13-2-5(3)14-15(10,11)12/h1,3,5,7H,2H2,(H,8,9)(H,10,11,12)/t3-,5-/m0/s1/f/h8,10H
InChIKey descriptor SLBOXLMLDIGNGG-PZZGUDBPDJ

Status Information

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