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XXH : Summary

Code

XXH

One-letter code

X

Molecule name

4-nitrobenzaldehyde

Systematic names

ProgramVersionName
ACDLabs 12.01 4-nitrobenzaldehyde
OpenEye OEToolkits 1.7.6 4-nitrobenzaldehyde

Formula

C7 H5 N O3

Formal charge

0

Molecular weight

151.119 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=[N+]([O-])c1ccc(C=O)cc1
SMILES CACTVS 3.370 [O-][N+](=O)c1ccc(C=O)cc1
SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1C=O)[N+](=O)[O-]
Canonical SMILES CACTVS 3.370 [O-][N+](=O)c1ccc(C=O)cc1
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1C=O)[N+](=O)[O-]

IUPAC InChI

InChI=1S/C7H5NO3/c9-5-6-1-3-7(4-2-6)8(10)11/h1-5H

IUPAC InChI key

BXRFQSNOROATLV-UHFFFAOYSA-N
XXH

wwPDB Information

Atom count

16 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-07-03

Last modified at

2012-07-06

Status

Released

Obsoleted

Not Assigned