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Summary Geometry Related PDB entries

A1BG3

Summary

Name:	(2P)-2-(6-fluoro-5-methylpyridin-3-yl)-N-(1-methyl-1H-pyrazol-4-yl)benzamide
Formula:	C17 H15 F N4 O
Formal charge:	0
Formula weight:	310.326 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	(2P)-2-(6-fluoro-5-methylpyridin-3-yl)-N-(1-methyl-1H-pyrazol-4-yl)benzamide
OpenEye OEToolkits	3.1.0.0	2-(6-fluoranyl-5-methyl-pyridin-3-yl)-~{N}-(1-methylpyrazol-4-yl)benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=C(Nc1cn(C)nc1)c1ccccc1c1cc(C)c(F)nc1
InChI	InChI	1.06	InChI=1S/C17H15FN4O/c1-11-7-12(8-19-16(11)18)14-5-3-4-6-15(14)17(23)21-13-9-20-22(2)10-13/h3-10H,1-2H3,(H,21,23)
InChIKey	InChI	1.06	KJYDMCVPVRPDHU-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1cc(NC(=O)c2ccccc2c3cnc(F)c(C)c3)cn1
SMILES	CACTVS	3.385	Cn1cc(NC(=O)c2ccccc2c3cnc(F)c(C)c3)cn1
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	Cc1cc(cnc1F)c2ccccc2C(=O)Nc3cnn(c3)C
SMILES	OpenEye OEToolkits	3.1.0.0	Cc1cc(cnc1F)c2ccccc2C(=O)Nc3cnn(c3)C

248636

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