Chemical Components in the PDB

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2A9 : Summary

Code

2A9

One-letter code

X

Molecule name

5-(HYDROXYMETHYL)-2-METHOXYPHENOL

Systematic names

ProgramVersionName
ACDLabs 12.01 5-(hydroxymethyl)-2-methoxyphenol
OpenEye OEToolkits 1.7.0 5-(hydroxymethyl)-2-methoxy-phenol

Formula

C8 H10 O3

Formal charge

0

Molecular weight

154.163 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Oc1cc(ccc1OC)CO
SMILES CACTVS 3.370 COc1ccc(CO)cc1O
SMILES OpenEye OEToolkits 1.7.0 COc1ccc(cc1O)CO
Canonical SMILES CACTVS 3.370 COc1ccc(CO)cc1O
Canonical SMILES OpenEye OEToolkits 1.7.0 COc1ccc(cc1O)CO

IUPAC InChI

InChI=1S/C8H10O3/c1-11-8-3-2-6(5-9)4-7(8)10/h2-4,9-10H,5H2,1H3

IUPAC InChI key

WHKRHBLAJFYZKF-UHFFFAOYSA-N
2A9

wwPDB Information

Atom count

21 (11 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