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Summary Geometry Related PDB entries

B6N

Summary

Name:	1-[4-fluoranyl-2-(trifluoromethyl)phenyl]-9-(1~{H}-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one
Formula:	C22 H12 F4 N4 O
Formal charge:	0
Formula weight:	424.35 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.6	1-[4-fluoranyl-2-(trifluoromethyl)phenyl]-9-(1~{H}-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C22H12F4N4O/c23-15-3-5-19(17(8-15)22(24,25)26)30-20(31)6-2-13-9-27-18-4-1-12(7-16(18)21(13)30)14-10-28-29-11-14/h1-11H,(H,28,29)
InChIKey	InChI	1.03	GDVQGEPAYBCRBS-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Fc1ccc(N2C(=O)C=Cc3cnc4ccc(cc4c23)c5c[nH]nc5)c(c1)C(F)(F)F
SMILES	CACTVS	3.385	Fc1ccc(N2C(=O)C=Cc3cnc4ccc(cc4c23)c5c[nH]nc5)c(c1)C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1cc2c(cc1c3c[nH]nc3)c4c(cn2)C=CC(=O)N4c5ccc(cc5C(F)(F)F)F
SMILES	OpenEye OEToolkits	2.0.6	c1cc2c(cc1c3c[nH]nc3)c4c(cn2)C=CC(=O)N4c5ccc(cc5C(F)(F)F)F

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