Chemical Components in the PDB

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13X : Summary

Code

13X

One-letter code

X

Molecule name

benzene-1,3,5-triol

Systematic names

ProgramVersionName
ACDLabs 12.01 benzene-1,3,5-triol
OpenEye OEToolkits 1.7.6 benzene-1,3,5-triol

Formula

C6 H6 O3

Formal charge

0

Molecular weight

126.11 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Oc1cc(O)cc(O)c1
SMILES CACTVS 3.370 Oc1cc(O)cc(O)c1
SMILES OpenEye OEToolkits 1.7.6 c1c(cc(cc1O)O)O
Canonical SMILES CACTVS 3.370 Oc1cc(O)cc(O)c1
Canonical SMILES OpenEye OEToolkits 1.7.6 c1c(cc(cc1O)O)O

IUPAC InChI

InChI=1S/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H

IUPAC InChI key

QCDYQQDYXPDABM-UHFFFAOYSA-N
13X

wwPDB Information

Atom count

15 (9 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-10-05

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned