BioLiP

PDB

BioLiP

PDB CCD ID:

A1BY5

Number of entries in BioLiP:

Chemical formula:

C23 H16 F3 N3 O2

InChI:

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:

ZQKBFPSKAQOMAH-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	c1ccc2c(c1)cncc2C3=C(Nc4c(cc(cc4C3=O)C(F)(F)F)C5=CCNC5)O
ACDLabs 14.52	FC(F)(F)c1cc(c2NC(O)=C(c3cncc4ccccc43)C(=O)c2c1)C1=CCNC1
CACTVS 3.385	OC1=C(C(=O)c2cc(cc(C3=CCNC3)c2N1)C(F)(F)F)c4cncc5ccccc45

Name:

(3P,8P)-8-(2,5-dihydro-1H-pyrrol-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).