Chemical Components in the PDB

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IJV : Summary

Code

IJV

One-letter code

X

Molecule name

3,5-dimethoxy-4-oxidanyl-benzaldehyde

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 3,5-dimethoxy-4-oxidanyl-benzaldehyde

Formula

C9 H10 O4

Formal charge

0

Molecular weight

182.173 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1cc(C=O)cc(OC)c1O
SMILES OpenEye OEToolkits 2.0.7 COc1cc(cc(c1O)OC)C=O
Canonical SMILES CACTVS 3.385 COc1cc(C=O)cc(OC)c1O
Canonical SMILES OpenEye OEToolkits 2.0.7 COc1cc(cc(c1O)OC)C=O

IUPAC InChI

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

IUPAC InChI key

KCDXJAYRVLXPFO-UHFFFAOYSA-N
IJV

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

2022-07-06

Last modified at

2023-06-23

Status

Released

Obsoleted

Not Assigned