Chemical Components in the PDB

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DQA : Summary

Code

DQA

One-letter code

X

Molecule name

1,3,4-TRIHYDROXY-5-OXO-CYCLOHEXANECARBOXYLIC ACID

Synonyms

3-DEHYDROQUINIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 (1R,3R,4S)-1,3,4-trihydroxy-5-oxocyclohexanecarboxylic acid
OpenEye OEToolkits 1.5.0 (1R,3R,4S)-1,3,4-trihydroxy-5-oxo-cyclohexane-1-carboxylic acid

Formula

C7 H10 O6

Formal charge

0

Molecular weight

190.151 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C1C(O)C(O)CC(O)(C(=O)O)C1
SMILES CACTVS 3.341 O[CH]1C[C](O)(CC(=O)[CH]1O)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 C1C(C(C(=O)CC1(C(=O)O)O)O)O
Canonical SMILES CACTVS 3.341 O[C@@H]1C[C@@](O)(CC(=O)[C@H]1O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C1[C@H]([C@@H](C(=O)C[C@]1(C(=O)O)O)O)O

IUPAC InChI

InChI=1S/C7H10O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3,5,8,10,13H,1-2H2,(H,11,12)/t3-,5+,7-/m1/s1

IUPAC InChI key

WVMWZWGZRAXUBK-SYTVJDICSA-N
DQA

wwPDB Information

Atom count

23 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-01-20

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned