BioLiP

PDB

BioLiP

PDB CCD ID:

85E

Number of entries in BioLiP:

Chemical formula:

C24 H18 F N6 O

InChI:

InChI=1S/C24H17FN6O/c1-31-23(22-18(10-26)15-5-3-2-4-13(15)9-20(22)25)19(12-28-31)14-6-7-16-17(8-14)21(11-27)29-30-24(16)32/h2-9,12H,11,27H2,1H3,(H,30,32)/p+1

InChIKey:

BPTYWAYMKBEXES-UHFFFAOYSA-O

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cn1c(c(cn1)c2ccc3c(c2)C(=NNC3=O)C[NH3+])c4c(cc5ccccc5c4C#N)F
CACTVS 3.385	Cn1ncc(c2ccc3C(=O)NN=C(C[NH3+])c3c2)c1c4c(F)cc5ccccc5c4C#N
ACDLabs 12.01	N#Cc1c2ccccc2cc(F)c1c1n(C)ncc1c1ccc2C(=O)NN=C(C[NH3+])c2c1

Name:

{7-[(5M)-5-(1-cyano-3-fluoronaphthalen-2-yl)-1-methyl-1H-pyrazol-4-yl]-4-oxo-3,4-dihydrophthalazin-1-yl}methanaminium

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).