Chemical Components in the PDB

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3SK : Summary

Code

3SK

One-letter code

X

Molecule name

2-methylbenzoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 2-methylbenzoic acid
OpenEye OEToolkits 1.7.6 2-methylbenzoic acid

Formula

C8 H8 O2

Formal charge

0

Molecular weight

136.148 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)c1ccccc1C
SMILES CACTVS 3.385 Cc1ccccc1C(O)=O
SMILES OpenEye OEToolkits 1.7.6 Cc1ccccc1C(=O)O
Canonical SMILES CACTVS 3.385 Cc1ccccc1C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1ccccc1C(=O)O

IUPAC InChI

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

IUPAC InChI key

ZWLPBLYKEWSWPD-UHFFFAOYSA-N
3SK

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

2014-10-17

Last modified at

2015-09-25

Status

Released

Obsoleted

Not Assigned