BioLiP

PDB

BioLiP

PDB CCD ID:

A1BY3

Number of entries in BioLiP:

Chemical formula:

C26 H14 F3 N3 O2

InChI:

InChI=1S/C26H14F3N3O2/c27-26(28,29)16-9-19(17-7-3-1-5-14(17)11-30)23-20(10-16)24(33)22(25(34)32-23)21-13-31-12-15-6-2-4-8-18(15)21/h1-10,12-13H,(H2,32,33,34)

InChIKey:

OVIKUGQRZXVXHK-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC1=C(C(=O)c2cc(cc(c2N1)c3ccccc3C#N)C(F)(F)F)c4cncc5ccccc45
OpenEye OEToolkits 3.1.0.0	c1ccc2c(c1)cncc2C3=C(Nc4c(cc(cc4C3=O)C(F)(F)F)c5ccccc5C#N)O
ACDLabs 14.52	FC(F)(F)c1cc(c2NC(O)=C(C(=O)c2c1)c1cncc2ccccc21)c1ccccc1C#N

Name:

(2M)-2-[(3P)-2-hydroxy-3-(isoquinolin-4-yl)-4-oxo-6-(trifluoromethyl)-1,4-dihydroquinolin-8-yl]benzonitrile

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).