BioLiP

PDB

BioLiP

PDB CCD ID:

A1LVR

Number of entries in BioLiP:

Chemical formula:

C18 H8 Cl2 F4 N4 O

InChI:

InChI=1S/C18H8Cl2F4N4O/c19-15-9(6-10(21)16(20)26-15)11-7-12(29)28-17(25-11)13(8-4-2-1-3-5-8)14(27-28)18(22,23)24/h1-7,25H

InChIKey:

JEXACLGXUUYXDX-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Fc1cc(c(Cl)nc1Cl)C2=CC(=O)n3nc(c(c3N2)c4ccccc4)C(F)(F)F
OpenEye OEToolkits 2.0.7	c1ccc(cc1)c2c(nn3c2NC(=CC3=O)c4cc(c(nc4Cl)Cl)F)C(F)(F)F

Name:

QO-58;
5-[2,6-bis(chloranyl)-5-fluoranyl-pyridin-3-yl]-3-phenyl-2-(trifluoromethyl)-4~{H}-pyrazolo[1,5-a]pyrimidin-7-one

ChEMBL:

CHEMBL1689654

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).