Chemical Components in the PDB

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SA9 : Summary

Code

SA9

One-letter code

X

Molecule name

2-(hydroxymethyl)phenol

Systematic names

ProgramVersionName
ACDLabs 12.01 2-(hydroxymethyl)phenol
OpenEye OEToolkits 1.7.2 2-(hydroxymethyl)phenol

Formula

C7 H8 O2

Formal charge

0

Molecular weight

124.137 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 OCc1ccccc1O
SMILES CACTVS 3.370 OCc1ccccc1O
SMILES OpenEye OEToolkits 1.7.2 c1ccc(c(c1)CO)O
Canonical SMILES CACTVS 3.370 OCc1ccccc1O
Canonical SMILES OpenEye OEToolkits 1.7.2 c1ccc(c(c1)CO)O

IUPAC InChI

InChI=1S/C7H8O2/c8-5-6-3-1-2-4-7(6)9/h1-4,8-9H,5H2

IUPAC InChI key

CQRYARSYNCAZFO-UHFFFAOYSA-N
SA9

wwPDB Information

Atom count

17 (9 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-10-20

Last modified at

2012-06-29

Status

Released

Obsoleted

Not Assigned