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Summary Geometry Related PDB entries

YBF

Summary

Name:	(4M)-4-(1-benzyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-nitro-N-phenylbenzamide
Formula:	C27 H20 N4 O3
Formal charge:	0
Formula weight:	448.473 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)-3-nitro-N-phenylbenzamide
OpenEye OEToolkits	2.0.7	3-nitro-~{N}-phenyl-4-[1-(phenylmethyl)pyrrolo[2,3-b]pyridin-3-yl]benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	[O-][N+](=O)c1cc(ccc1c1cn(Cc2ccccc2)c2ncccc21)C(=O)Nc1ccccc1
InChI	InChI	1.06	InChI=1S/C27H20N4O3/c32-27(29-21-10-5-2-6-11-21)20-13-14-22(25(16-20)31(33)34)24-18-30(17-19-8-3-1-4-9-19)26-23(24)12-7-15-28-26/h1-16,18H,17H2,(H,29,32)
InChIKey	InChI	1.06	AHZNVHKEQIDYLP-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	[O-][N+](=O)c1cc(ccc1c2cn(Cc3ccccc3)c4ncccc24)C(=O)Nc5ccccc5
SMILES	CACTVS	3.385	[O-][N+](=O)c1cc(ccc1c2cn(Cc3ccccc3)c4ncccc24)C(=O)Nc5ccccc5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(cc1)Cn2cc(c3c2nccc3)c4ccc(cc4[N+](=O)[O-])C(=O)Nc5ccccc5
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)Cn2cc(c3c2nccc3)c4ccc(cc4[N+](=O)[O-])C(=O)Nc5ccccc5

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