Chemical Components in the PDB

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V55 : Summary

Code

V55

One-letter code

X

Molecule name

4-hydroxy-3-methoxybenzaldehyde

Systematic names

ProgramVersionName
ACDLabs 10.04 4-hydroxy-3-methoxybenzaldehyde
OpenEye OEToolkits 1.5.0 4-hydroxy-3-methoxy-benzaldehyde

Formula

C8 H8 O3

Formal charge

0

Molecular weight

152.147 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=Cc1cc(OC)c(O)cc1
SMILES CACTVS 3.341 COc1cc(C=O)ccc1O
SMILES OpenEye OEToolkits 1.5.0 COc1cc(ccc1O)C=O
Canonical SMILES CACTVS 3.341 COc1cc(C=O)ccc1O
Canonical SMILES OpenEye OEToolkits 1.5.0 COc1cc(ccc1O)C=O

IUPAC InChI

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

IUPAC InChI key

MWOOGOJBHIARFG-UHFFFAOYSA-N
V55

wwPDB Information

Atom count

19 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

Is modified

No

Standard parent

Not Assigned

Defined at

2008-04-29

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned