Chemical Components in the PDB

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CAQ : Summary

Code

CAQ

One-letter code

X

Molecule name

CATECHOL

Synonyms

1,2-DIHYDROXYBENZENE

Systematic names

ProgramVersionName
ACDLabs 10.04 benzene-1,2-diol
OpenEye OEToolkits 1.5.0 benzene-1,2-diol

Formula

C6 H6 O2

Formal charge

0

Molecular weight

110.111 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Oc1ccccc1O
SMILES CACTVS 3.341 Oc1ccccc1O
SMILES OpenEye OEToolkits 1.5.0 c1ccc(c(c1)O)O
Canonical SMILES CACTVS 3.341 Oc1ccccc1O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(c(c1)O)O

IUPAC InChI

InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H

IUPAC InChI key

YCIMNLLNPGFGHC-UHFFFAOYSA-N
CAQ

wwPDB Information

Atom count

14 (8 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-12-14

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned