Chemical Components in the PDB

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PF0 : Summary

Code

PF0

One-letter code

X

Molecule name

3-hydroxy-2-methylbenzoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 3-hydroxy-2-methylbenzoic acid
OpenEye OEToolkits 1.7.0 3-hydroxy-2-methyl-benzoic acid

Formula

C8 H8 O3

Formal charge

0

Molecular weight

152.147 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)c1cccc(O)c1C
SMILES CACTVS 3.370 Cc1c(O)cccc1C(O)=O
SMILES OpenEye OEToolkits 1.7.0 Cc1c(cccc1O)C(=O)O
Canonical SMILES CACTVS 3.370 Cc1c(O)cccc1C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.0 Cc1c(cccc1O)C(=O)O

IUPAC InChI

InChI=1S/C8H8O3/c1-5-6(8(10)11)3-2-4-7(5)9/h2-4,9H,1H3,(H,10,11)

IUPAC InChI key

RIERSGULWXEJKL-UHFFFAOYSA-N

Is part of

1G5 , JE2 , K57
PF0

wwPDB Information

Atom count

19 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-11-11

Last modified at

2012-01-13

Status

Released

Obsoleted

Not Assigned