Y5F

2-chloro-N-(5-cyanopyridin-3-yl)-5-nitrobenzamide

Created:	2023-01-05
Last modified:	2024-09-27

Find Related PDB Entry
1 entries where Y5F is covalently linked to polymer or other heterogen groups

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	28
Chiral Atom Count	0
Bond Count	29
Aromatic Bond Count	12

2D diagram of Y5F

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	2-chloro-N-(5-cyanopyridin-3-yl)-5-nitrobenzamide
Systematic Name (OpenEye OEToolkits)	2-chloranyl-~{N}-(5-cyanopyridin-3-yl)-5-nitro-benzamide
Formula	C₁₃ H₇ Cl N₄ O₃
Molecular Weight	302.673
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(Nc1cc(cnc1)C#N)c1cc(ccc1Cl)[N+]([O-])=O
SMILES	CACTVS	3.385	[O-][N+](=O)c1ccc(Cl)c(c1)C(=O)Nc2cncc(c2)C#N
SMILES	OpenEye OEToolkits	2.0.7	c1cc(c(cc1[N+](=O)[O-])C(=O)Nc2cc(cnc2)C#N)Cl
Canonical SMILES	CACTVS	3.385	[O-][N+](=O)c1ccc(Cl)c(c1)C(=O)Nc2cncc(c2)C#N
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1cc(c(cc1[N+](=O)[O-])C(=O)Nc2cc(cnc2)C#N)Cl
InChI	InChI	1.06	InChI=1S/C13H7ClN4O3/c14-12-2-1-10(18(20)21)4-11(12)13(19)17-9-3-8(5-15)6-16-7-9/h1-4,6-7H,(H,17,19)
InChIKey	InChI	1.06	QDJGFGPMRNZDNJ-UHFFFAOYSA-N

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.