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Summary Geometry Related PDB entries

A1H64

Summary

Name:	6-fluoranyl-5-[4-[(5-fluoranyl-2-methyl-3-oxidanylidene-4~{H}-quinoxalin-6-yl)methyl]piperazin-1-yl]-~{N}-methyl-pyridine-2-carboxamide
Formula:	C21 H22 F2 N6 O2
Formal charge:	0
Formula weight:	428.435 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	6-fluoranyl-5-[4-[(5-fluoranyl-2-methyl-3-oxidanylidene-4~{H}-quinoxalin-6-yl)methyl]piperazin-1-yl]-~{N}-methyl-pyridine-2-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C21H22F2N6O2/c1-12-20(30)27-18-14(25-12)4-3-13(17(18)22)11-28-7-9-29(10-8-28)16-6-5-15(21(31)24-2)26-19(16)23/h3-6H,7-11H2,1-2H3,(H,24,31)(H,27,30)
InChIKey	InChI	1.06	WXRCLFFPZXJCLS-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CNC(=O)c1ccc(N2CCN(CC2)Cc3ccc4N=C(C)C(=O)Nc4c3F)c(F)n1
SMILES	CACTVS	3.385	CNC(=O)c1ccc(N2CCN(CC2)Cc3ccc4N=C(C)C(=O)Nc4c3F)c(F)n1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC1=Nc2ccc(c(c2NC1=O)F)CN3CCN(CC3)c4ccc(nc4F)C(=O)NC
SMILES	OpenEye OEToolkits	2.0.7	CC1=Nc2ccc(c(c2NC1=O)F)CN3CCN(CC3)c4ccc(nc4F)C(=O)NC

248636

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