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Summary Geometry Related PDB entries

XVH

Summary

Name:	(4M)-N-methyl-4-(5-methyl-6-propoxypyridin-3-yl)-3-nitrobenzamide
Formula:	C17 H19 N3 O4
Formal charge:	0
Formula weight:	329.35 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(4M)-N-methyl-4-(5-methyl-6-propoxypyridin-3-yl)-3-nitrobenzamide
OpenEye OEToolkits	2.0.7	~{N}-methyl-4-(5-methyl-6-propoxy-pyridin-3-yl)-3-nitro-benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CNC(=O)c1ccc(c2cnc(OCCC)c(C)c2)c(c1)[N+]([O-])=O
InChI	InChI	1.06	InChI=1S/C17H19N3O4/c1-4-7-24-17-11(2)8-13(10-19-17)14-6-5-12(16(21)18-3)9-15(14)20(22)23/h5-6,8-10H,4,7H2,1-3H3,(H,18,21)
InChIKey	InChI	1.06	LEQJQDFHNDFHOG-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCCOc1ncc(cc1C)c2ccc(cc2[N+]([O-])=O)C(=O)NC
SMILES	CACTVS	3.385	CCCOc1ncc(cc1C)c2ccc(cc2[N+]([O-])=O)C(=O)NC
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCCOc1c(cc(cn1)c2ccc(cc2[N+](=O)[O-])C(=O)NC)C
SMILES	OpenEye OEToolkits	2.0.7	CCCOc1c(cc(cn1)c2ccc(cc2[N+](=O)[O-])C(=O)NC)C

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