Chemical Components in the PDB

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VXX : Summary

Code

VXX

One-letter code

X

Molecule name

METHYL VANILLATE

Systematic names

ProgramVersionName
ACDLabs 10.04 methyl 4-hydroxy-3-methoxybenzoate
OpenEye OEToolkits 1.5.0 methyl 4-hydroxy-3-methoxy-benzoate

Formula

C9 H10 O4

Formal charge

0

Molecular weight

182.173 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(OC)c1cc(OC)c(O)cc1
SMILES CACTVS 3.341 COC(=O)c1ccc(O)c(OC)c1
SMILES OpenEye OEToolkits 1.5.0 COc1cc(ccc1O)C(=O)OC
Canonical SMILES CACTVS 3.341 COC(=O)c1ccc(O)c(OC)c1
Canonical SMILES OpenEye OEToolkits 1.5.0 COc1cc(ccc1O)C(=O)OC

IUPAC InChI

InChI=1S/C9H10O4/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5,10H,1-2H3

IUPAC InChI key

BVWTXUYLKBHMOX-UHFFFAOYSA-N
VXX

wwPDB Information

Atom count

23 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-10-19

Last modified at

2011-11-17

Status

Released

Obsoleted

Not Assigned