Chemical Components in the PDB

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HBX : Summary

Code

HBX

One-letter code

X

Molecule name

benzaldehyde

Systematic names

ProgramVersionName
ACDLabs 10.04 benzaldehyde
OpenEye OEToolkits 1.5.0 benzaldehyde

Formula

C7 H6 O

Formal charge

0

Molecular weight

106.122 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=Cc1ccccc1
SMILES CACTVS 3.341 O=Cc1ccccc1
SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)C=O
Canonical SMILES CACTVS 3.341 O=Cc1ccccc1
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)C=O

IUPAC InChI

InChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H

IUPAC InChI key

HUMNYLRZRPPJDN-UHFFFAOYSA-N
HBX

wwPDB Information

Atom count

14 (8 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-02-26

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned