Chemical Components in the PDB

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2A7 : Summary

Code

2A7

One-letter code

X

Molecule name

5-METHOXY-BENZENE-1,3-DIOL

Systematic names

ProgramVersionName
ACDLabs 12.01 5-methoxybenzene-1,3-diol
OpenEye OEToolkits 1.7.0 5-methoxybenzene-1,3-diol

Formula

C7 H8 O3

Formal charge

0

Molecular weight

140.137 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Oc1cc(O)cc(OC)c1
SMILES CACTVS 3.370 COc1cc(O)cc(O)c1
SMILES OpenEye OEToolkits 1.7.0 COc1cc(cc(c1)O)O
Canonical SMILES CACTVS 3.370 COc1cc(O)cc(O)c1
Canonical SMILES OpenEye OEToolkits 1.7.0 COc1cc(cc(c1)O)O

IUPAC InChI

InChI=1S/C7H8O3/c1-10-7-3-5(8)2-6(9)4-7/h2-4,8-9H,1H3

IUPAC InChI key

HDVRLUFGYQYLFJ-UHFFFAOYSA-N
2A7

wwPDB Information

Atom count

18 (10 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-03-25

Last modified at

2011-06-10

Status

Released

Obsoleted

Not Assigned