BioLiP

PDB

BioLiP

PDB CCD ID:

A1BY4

Number of entries in BioLiP:

Chemical formula:

C24 H15 F3 N4 O2

InChI:

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:

PVTAFZSWMAAUSR-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	c1ccc2c(c1)cncc2C3=C(Nc4c(cc(cc4C3=O)C(F)(F)F)c5ccc(nc5)N)O
CACTVS 3.385	Nc1ccc(cn1)c2cc(cc3C(=O)C(=C(O)Nc23)c4cncc5ccccc45)C(F)(F)F
ACDLabs 14.52	FC(F)(F)c1cc(c2NC(O)=C(C(=O)c2c1)c1cncc2ccccc21)c1ccc(N)nc1

Name:

(3P,8M)-8-(6-aminopyridin-3-yl)-2-hydroxy-3-(isoquinolin-4-yl)-6-(trifluoromethyl)quinolin-4(1H)-one

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).