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Summary Geometry Related PDB entries

A1BY4

Summary

Name:	(3P,8M)-8-(6-aminopyridin-3-yl)-2-hydroxy-3-(isoquinolin-4-yl)-6-(trifluoromethyl)quinolin-4(1H)-one
Formula:	C24 H15 F3 N4 O2
Formal charge:	0
Formula weight:	448.397 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	(3P,8M)-8-(6-aminopyridin-3-yl)-2-hydroxy-3-(isoquinolin-4-yl)-6-(trifluoromethyl)quinolin-4(1H)-one
OpenEye OEToolkits	3.1.0.0	8-(6-azanylpyridin-3-yl)-3-isoquinolin-4-yl-2-oxidanyl-6-(trifluoromethyl)-1~{H}-quinolin-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	FC(F)(F)c1cc(c2NC(O)=C(C(=O)c2c1)c1cncc2ccccc21)c1ccc(N)nc1
InChI	InChI	1.06	InChI=1S/C24H15F3N4O2/c25-24(26,27)14-7-16(13-5-6-19(28)30-10-13)21-17(8-14)22(32)20(23(33)31-21)18-11-29-9-12-3-1-2-4-15(12)18/h1-11H,(H2,28,30)(H2,31,32,33)
InChIKey	InChI	1.06	PVTAFZSWMAAUSR-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Nc1ccc(cn1)c2cc(cc3C(=O)C(=C(O)Nc23)c4cncc5ccccc45)C(F)(F)F
SMILES	CACTVS	3.385	Nc1ccc(cn1)c2cc(cc3C(=O)C(=C(O)Nc23)c4cncc5ccccc45)C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1ccc2c(c1)cncc2C3=C(Nc4c(cc(cc4C3=O)C(F)(F)F)c5ccc(nc5)N)O
SMILES	OpenEye OEToolkits	3.1.0.0	c1ccc2c(c1)cncc2C3=C(Nc4c(cc(cc4C3=O)C(F)(F)F)c5ccc(nc5)N)O

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