Chemical Components in the PDB

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ANN : Summary

Code

ANN

One-letter code

X

Molecule name

4-METHOXYBENZOIC ACID

Synonyms

P-ANISIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 4-methoxybenzoic acid
OpenEye OEToolkits 1.5.0 4-methoxybenzoic acid

Formula

C8 H8 O3

Formal charge

0

Molecular weight

152.147 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)c1ccc(OC)cc1
SMILES CACTVS 3.341 COc1ccc(cc1)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 COc1ccc(cc1)C(=O)O
Canonical SMILES CACTVS 3.341 COc1ccc(cc1)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 COc1ccc(cc1)C(=O)O

IUPAC InChI

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

IUPAC InChI key

ZEYHEAKUIGZSGI-UHFFFAOYSA-N
ANN

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

2003-03-20

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned