Chemical Components in the PDB

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QIC : Summary

Code

QIC

One-letter code

X

Molecule name

(1S,3R,4S,5R)-1,3,4,5-tetrahydroxycyclohexanecarboxylic acid

Synonyms

Quinic acid

Systematic names

ProgramVersionName
ACDLabs 11.02 (1S,3R,4S,5R)-1,3,4,5-tetrahydroxycyclohexanecarboxylic acid
OpenEye OEToolkits 1.6.1 (3R,5R)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid

Formula

C7 H12 O6

Formal charge

0

Molecular weight

192.167 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 11.02 O=C(O)C1(O)CC(O)C(O)C(O)C1
SMILES CACTVS 3.352 O[CH]1C[C](O)(C[CH](O)[CH]1O)C(O)=O
SMILES OpenEye OEToolkits 1.7.0 C1C(C(C(CC1(C(=O)O)O)O)O)O
Canonical SMILES CACTVS 3.352 O[C@@H]1C[C@](O)(C[C@@H](O)[C@@H]1O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.0 C1[C@H](C([C@@H](CC1(C(=O)O)O)O)O)O

IUPAC InChI

InChI=1S/C7H12O6/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-,4-,5-,7+/m1/s1

IUPAC InChI key

AAWZDTNXLSGCEK-WYWMIBKRSA-N
QIC

wwPDB Information

Atom count

25 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-10-02

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned