BioLiP

PDB

BioLiP

PDB CCD ID:

A1BY6

Number of entries in BioLiP:

Chemical formula:

C24 H18 F3 N3 O2

InChI:

InChI=1S/C24H18F3N3O2/c25-24(26,27)15-9-17(13-5-7-28-8-6-13)21-18(10-15)22(31)20(23(32)30-21)19-12-29-11-14-3-1-2-4-16(14)19/h1-5,9-12,28H,6-8H2,(H2,30,31,32)

InChIKey:

GRJHTDXKCMAYTI-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	c1ccc2c(c1)cncc2C3=C(Nc4c(cc(cc4C3=O)C(F)(F)F)C5=CCNCC5)O
ACDLabs 14.52	FC(F)(F)c1cc(c2NC(O)=C(c3cncc4ccccc43)C(=O)c2c1)C1=CCNCC1
CACTVS 3.385	OC1=C(C(=O)c2cc(cc(C3=CCNCC3)c2N1)C(F)(F)F)c4cncc5ccccc45

Name:

(3P,8P)-2-hydroxy-3-(isoquinolin-4-yl)-8-(1,2,3,6-tetrahydropyridin-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).