BioLiP

PDB

BioLiP

PDB CCD ID:

9N2

Number of entries in BioLiP:

Chemical formula:

C17 H9 F N2 O2

InChI:

InChI=1S/C17H9FN2O2/c18-13-5-3-12(8-16(13)21)17(22)14-6-4-11-2-1-10(9-19)7-15(11)20-14/h1-8,21H

InChIKey:

LDOZUOMHDNDABQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Oc1cc(ccc1F)C(=O)c2ccc3ccc(cc3n2)C#N
OpenEye OEToolkits 2.0.6	c1cc(cc2c1ccc(n2)C(=O)c3ccc(c(c3)O)F)C#N

Name:

2-(4-fluoranyl-3-oxidanyl-phenyl)carbonylquinoline-7-carbonitrile

ChEMBL:

CHEMBL4168004

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).