BioLiP

PDB

BioLiP

PDB CCD ID:

V67

Number of entries in BioLiP:

Chemical formula:

C15 H9 F2 N5 O3

InChI:

InChI=1S/C15H9F2N5O3/c16-9-5-8(15(24)25)12(6-10(9)17)19-14(23)11-1-2-13(21-20-11)22-4-3-18-7-22/h1-7H,(H,19,23)(H,24,25)

InChIKey:

WEBVQIJGIZVRGA-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	n1(cncc1)c2nnc(cc2)C(Nc3c(cc(c(c3)F)F)C(O)=O)=O
OpenEye OEToolkits 2.0.7	c1cc(nnc1C(=O)Nc2cc(c(cc2C(=O)O)F)F)n3ccnc3
CACTVS 3.385	OC(=O)c1cc(F)c(F)cc1NC(=O)c2ccc(nn2)n3ccnc3

Name:

4,5-difluoro-2-{[6-(1H-imidazol-1-yl)pyridazine-3-carbonyl]amino}benzoic acid

ChEMBL:

CHEMBL4867353

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).