Chemical Components in the PDB

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AW5 : Summary

Code

AW5

One-letter code

X

Molecule name

3-methyl-5-oxidanyl-benzoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 3-methyl-5-oxidanyl-benzoic acid

Formula

C8 H8 O3

Formal charge

0

Molecular weight

152.147 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cc1cc(O)cc(c1)C(O)=O
SMILES OpenEye OEToolkits 2.0.6 Cc1cc(cc(c1)O)C(=O)O
Canonical SMILES CACTVS 3.385 Cc1cc(O)cc(c1)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1cc(cc(c1)O)C(=O)O

IUPAC InChI

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

IUPAC InChI key

CFXOUQXGRQXUSE-UHFFFAOYSA-N
AW5

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

2017-08-24

Last modified at

2018-02-23

Status

Released

Obsoleted

Not Assigned