Chemical Components in the PDB

pdbe.org/chem
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  • ADA (Stereoisomer)
  • BEM (Stereoisomer)
  • GTR (Stereoisomer)
  • GCU (Stereoisomer)
  • IDR (Stereoisomer)
  • LGU (Stereoisomer)
  • MAV (Stereoisomer)
  • X1X (Stereoisomer)

BDP : Summary

Code

BDP

One-letter code

X

Molecule name

BETA-D-GLUCOPYRANURONIC ACID

Synonyms

D-GLUCURONIC ACID

Systematic names

ProgramVersionName
ACDLabs 12.01 beta-D-glucopyranuronic acid
OpenEye OEToolkits 1.7.0 (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid

Formula

C6 H10 O7

Formal charge

0

Molecular weight

194.139 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C1OC(O)C(O)C(O)C1O
SMILES CACTVS 3.370 O[CH]1O[CH]([CH](O)[CH](O)[CH]1O)C(O)=O
SMILES OpenEye OEToolkits 1.7.0 C1(C(C(OC(C1O)O)C(=O)O)O)O
Canonical SMILES CACTVS 3.370 O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.0 [C@@H]1([C@@H]([C@H](O[C@H]([C@@H]1O)O)C(=O)O)O)O

IUPAC InChI

InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2-,3+,4-,6+/m0/s1

IUPAC InChI key

AEMOLEFTQBMNLQ-QIUUJYRFSA-N
BDP

wwPDB Information

Atom count

23 (13 without Hydrogen)

Polymer type

Saccharide

Type description

D-SACCHARIDE

Type code

ATOMS

Is modified

No

Standard parent

Not Assigned

Defined at

2001-11-26

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned