BioLiP

PDB

BioLiP

PDB CCD ID:

YJR

Number of entries in BioLiP:

Chemical formula:

C24 H18 F2 N4 O2

InChI:

InChI=1S/C24H18F2N4O2/c1-15-10-22(31)23(29-30(15)18-8-5-9-27-13-18)24(32)28-14-19-20(25)11-17(12-21(19)26)16-6-3-2-4-7-16/h2-13H,14H2,1H3,(H,28,32)

InChIKey:

QGRKCWFQYSUFHT-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	Fc1cc(cc(F)c1CNC(=O)C1=NN(c2cnccc2)C(C)=CC1=O)c1ccccc1
OpenEye OEToolkits 2.0.7	CC1=CC(=O)C(=NN1c2cccnc2)C(=O)NCc3c(cc(cc3F)c4ccccc4)F
CACTVS 3.385	CC1=CC(=O)C(=NN1c2cccnc2)C(=O)NCc3c(F)cc(cc3F)c4ccccc4

Name:

(1M)-N-[(3,5-difluoro[1,1'-biphenyl]-4-yl)methyl]-6-methyl-4-oxo-1-(pyridin-3-yl)-1,4-dihydropyridazine-3-carboxamide

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).