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Summary Geometry Related PDB entries

A1BY5

Summary

Name:	(3P,8P)-8-(2,5-dihydro-1H-pyrrol-3-yl)-2-hydroxy-3-(isoquinolin-4-yl)-6-(trifluoromethyl)quinolin-4(1H)-one
Formula:	C23 H16 F3 N3 O2
Formal charge:	0
Formula weight:	423.387 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	(3P,8P)-8-(2,5-dihydro-1H-pyrrol-3-yl)-2-hydroxy-3-(isoquinolin-4-yl)-6-(trifluoromethyl)quinolin-4(1H)-one
OpenEye OEToolkits	3.1.0.0	8-(2,5-dihydro-1~{H}-pyrrol-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(c3cncc4ccccc43)C(=O)c2c1)C1=CCNC1
InChI	InChI	1.06	InChI=1S/C23H16F3N3O2/c24-23(25,26)14-7-16(13-5-6-27-9-13)20-17(8-14)21(30)19(22(31)29-20)18-11-28-10-12-3-1-2-4-15(12)18/h1-5,7-8,10-11,27H,6,9H2,(H2,29,30,31)
InChIKey	InChI	1.06	ZQKBFPSKAQOMAH-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OC1=C(C(=O)c2cc(cc(C3=CCNC3)c2N1)C(F)(F)F)c4cncc5ccccc45
SMILES	CACTVS	3.385	OC1=C(C(=O)c2cc(cc(C3=CCNC3)c2N1)C(F)(F)F)c4cncc5ccccc45
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1ccc2c(c1)cncc2C3=C(Nc4c(cc(cc4C3=O)C(F)(F)F)C5=CCNC5)O
SMILES	OpenEye OEToolkits	3.1.0.0	c1ccc2c(c1)cncc2C3=C(Nc4c(cc(cc4C3=O)C(F)(F)F)C5=CCNC5)O

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