Chemical Components in the PDB

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OVV : Summary

Code

OVV

One-letter code

X

Molecule name

3-methylbenzoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 3-methylbenzoic acid
OpenEye OEToolkits 2.0.7 3-methylbenzoic acid

Formula

C8 H8 O2

Formal charge

0

Molecular weight

136.148 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Cc1cccc(c1)C(O)=O
SMILES CACTVS 3.385 Cc1cccc(c1)C(O)=O
SMILES OpenEye OEToolkits 2.0.7 Cc1cccc(c1)C(=O)O
Canonical SMILES CACTVS 3.385 Cc1cccc(c1)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1cccc(c1)C(=O)O

IUPAC InChI

InChI=1S/C8H8O2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3,(H,9,10)

IUPAC InChI key

GPSDUZXPYCFOSQ-UHFFFAOYSA-N
OVV

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

2019-07-10

Last modified at

2019-11-22

Status

Released

Obsoleted

Not Assigned