Chemical Components in the PDB

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HBA : Summary

Code

HBA

One-letter code

X

Molecule name

P-HYDROXYBENZALDEHYDE

Systematic names

ProgramVersionName
ACDLabs 10.04 4-hydroxybenzaldehyde
OpenEye OEToolkits 1.5.0 4-hydroxybenzaldehyde

Formula

C7 H6 O2

Formal charge

0

Molecular weight

122.121 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=Cc1ccc(O)cc1
SMILES CACTVS 3.341 Oc1ccc(C=O)cc1
SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1C=O)O
Canonical SMILES CACTVS 3.341 Oc1ccc(C=O)cc1
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1C=O)O

IUPAC InChI

InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H

IUPAC InChI key

RGHHSNMVTDWUBI-UHFFFAOYSA-N
HBA

wwPDB Information

Atom count

15 (9 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned