XXH

4-nitrobenzaldehyde

Created:	2012-07-03
Last modified:	2012-07-03

Find Related PDB Entry
6 entries where XXH is found as a standalone ligand

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	16
Chiral Atom Count	0
Bond Count	16
Aromatic Bond Count	6

2D diagram of XXH

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	4-nitrobenzaldehyde
Systematic Name (OpenEye OEToolkits)	4-nitrobenzaldehyde
Formula	C₇ H₅ N O₃
Molecular Weight	151.119
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
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-]
InChI	InChI	1.03	InChI=1S/C7H5NO3/c9-5-6-1-3-7(4-2-6)8(10)11/h1-5H
InChIKey	InChI	1.03	BXRFQSNOROATLV-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	541
ChEMBL	CHEMBL164236
ChEBI	CHEBI:66926

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.