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Summary Geometry Related PDB entries

YEA

Summary

Name:	3-fluoranyl-~{N}-methyl-5-[[1-oxidanylidene-6-[5-(trifluoromethyl)-1~{H}-pyrazol-4-yl]isoquinolin-2-yl]methyl]benzamide
Formula:	C22 H16 F4 N4 O2
Formal charge:	0
Formula weight:	444.382 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	3-fluoranyl-~{N}-methyl-5-[[1-oxidanylidene-6-[5-(trifluoromethyl)-1~{H}-pyrazol-4-yl]isoquinolin-2-yl]methyl]benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C22H16F4N4O2/c1-27-20(31)15-6-12(7-16(23)9-15)11-30-5-4-14-8-13(2-3-17(14)21(30)32)18-10-28-29-19(18)22(24,25)26/h2-10H,11H2,1H3,(H,27,31)(H,28,29)
InChIKey	InChI	1.06	OCMZUTUUYBFIFC-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CNC(=O)c1cc(F)cc(CN2C=Cc3cc(ccc3C2=O)c4cn[nH]c4C(F)(F)F)c1
SMILES	CACTVS	3.385	CNC(=O)c1cc(F)cc(CN2C=Cc3cc(ccc3C2=O)c4cn[nH]c4C(F)(F)F)c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CNC(=O)c1cc(cc(c1)F)CN2C=Cc3cc(ccc3C2=O)c4cn[nH]c4C(F)(F)F
SMILES	OpenEye OEToolkits	2.0.7	CNC(=O)c1cc(cc(c1)F)CN2C=Cc3cc(ccc3C2=O)c4cn[nH]c4C(F)(F)F

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