Chemical Components in the PDB

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VNL : Summary

Code

VNL

One-letter code

X

Molecule name

4-HYDROXY-3-METHOXYBENZOATE

Synonyms

vanillate

Systematic names

ProgramVersionName
ACDLabs 12.01 4-hydroxy-3-methoxybenzoate
OpenEye OEToolkits 1.7.0 4-hydroxy-3-methoxy-benzoate

Formula

C8 H7 O4

Formal charge

-1

Molecular weight

167.139 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 [O-]C(=O)c1cc(OC)c(O)cc1
SMILES CACTVS 3.370 COc1cc(ccc1O)C([O-])=O
SMILES OpenEye OEToolkits 1.7.0 COc1cc(ccc1O)C(=O)[O-]
Canonical SMILES CACTVS 3.370 COc1cc(ccc1O)C([O-])=O
Canonical SMILES OpenEye OEToolkits 1.7.0 COc1cc(ccc1O)C(=O)[O-]

IUPAC InChI

InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)/p-1

IUPAC InChI key

WKOLLVMJNQIZCI-UHFFFAOYSA-M
VNL

wwPDB Information

Atom count

19 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-10-02

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned