XEP

2-nitrosopropane

Created:	2020-12-14
Last modified:	2023-11-08

Find Related PDB Entry
1 entries where XEP 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	12
Chiral Atom Count	0
Bond Count	11
Aromatic Bond Count	0

2D diagram of XEP

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	2-nitrosopropane
Systematic Name (OpenEye OEToolkits)	2-nitrosopropane
Formula	C₃ H₇ N O
Molecular Weight	73.094
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CC(N=O)C
SMILES	CACTVS	3.385	CC(C)N=O
SMILES	OpenEye OEToolkits	2.0.7	CC(C)N=O
Canonical SMILES	CACTVS	3.385	CC(C)N=O
Canonical SMILES	OpenEye OEToolkits	2.0.7	CC(C)N=O
InChI	InChI	1.03	InChI=1S/C3H7NO/c1-3(2)4-5/h3H,1-2H3
InChIKey	InChI	1.03	NDEOFSCLJFPNSR-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	79121
CCDC/CSD	MUHKEI, SEGCEM, MUHKEI01, XAZZEH, ACEOXM01

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.