BioLiP

PDB

BioLiP

PDB CCD ID:

FKR

Number of entries in BioLiP:

Chemical formula:

C18 H14 F N3 O4

InChI:

InChI=1S/C18H14FN3O4/c1-20-14-8-11(19)6-10-7-13(17(24)22-15(10)14)16(23)21-12-4-2-9(3-5-12)18(25)26/h2-8,20H,1H3,(H,21,23)(H,22,24)(H,25,26)

InChIKey:

DFAPUBLMKMWKJW-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CNc1cc(cc2c1NC(=O)C(=C2)C(=O)Nc3ccc(cc3)C(=O)O)F
CACTVS 3.385	CNc1cc(F)cc2C=C(C(=O)Nc3ccc(cc3)C(O)=O)C(=O)Nc12

Name:

4-[[6-fluoranyl-8-(methylamino)-2-oxidanylidene-1~{H}-quinolin-3-yl]carbonylamino]benzoic acid

ChEMBL:

CHEMBL4764566

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).