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Summary Geometry Related PDB entries

XV8

Summary

Name:	(4M)-4-(1-benzyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-methyl-3-nitrobenzamide
Formula:	C22 H18 N4 O3
Formal charge:	0
Formula weight:	386.403 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(4M)-4-(1-benzyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-methyl-3-nitrobenzamide
OpenEye OEToolkits	2.0.7	~{N}-methyl-3-nitro-4-[1-(phenylmethyl)pyrrolo[2,3-b]pyridin-3-yl]benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CNC(=O)c1ccc(c2cn(Cc3ccccc3)c3ncccc32)c(c1)[N+]([O-])=O
InChI	InChI	1.06	InChI=1S/C22H18N4O3/c1-23-22(27)16-9-10-17(20(12-16)26(28)29)19-14-25(13-15-6-3-2-4-7-15)21-18(19)8-5-11-24-21/h2-12,14H,13H2,1H3,(H,23,27)
InChIKey	InChI	1.06	RLABERRSBCGGQT-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CNC(=O)c1ccc(c2cn(Cc3ccccc3)c4ncccc24)c(c1)[N+]([O-])=O
SMILES	CACTVS	3.385	CNC(=O)c1ccc(c2cn(Cc3ccccc3)c4ncccc24)c(c1)[N+]([O-])=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CNC(=O)c1ccc(c(c1)[N+](=O)[O-])c2cn(c3c2cccn3)Cc4ccccc4
SMILES	OpenEye OEToolkits	2.0.7	CNC(=O)c1ccc(c(c1)[N+](=O)[O-])c2cn(c3c2cccn3)Cc4ccccc4

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