Chemical Components in the PDB

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H6N : Summary

Code

H6N

One-letter code

X

Molecule name

Protocatechuic aldehyde

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 3,4-bis(oxidanyl)benzaldehyde

Formula

C7 H6 O3

Formal charge

0

Molecular weight

138.121 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Oc1ccc(C=O)cc1O
SMILES OpenEye OEToolkits 2.0.6 c1cc(c(cc1C=O)O)O
Canonical SMILES CACTVS 3.385 Oc1ccc(C=O)cc1O
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc(c(cc1C=O)O)O

IUPAC InChI

InChI=1S/C7H6O3/c8-4-5-1-2-6(9)7(10)3-5/h1-4,9-10H

IUPAC InChI key

IBGBGRVKPALMCQ-UHFFFAOYSA-N
H6N

wwPDB Information

Atom count

16 (10 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-11-18

Last modified at

2019-11-22

Status

Released

Obsoleted

Not Assigned