BioLiP

PDB

BioLiP

PDB CCD ID:

A1A5Q

Number of entries in BioLiP:

Chemical formula:

C20 H18 F4 N4 O

InChI:

InChI=1S/C20H18F4N4O/c1-27-15(9-10-2-7-13(14(21)8-10)20(22,23)24)16-17(11-3-4-11)26-28(12-5-6-12)19(29)18(16)25-27/h2,7-8,11-12H,3-6,9H2,1H3

InChIKey:

YHZZQODDECZIPY-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 14.52	FC(F)(F)c1ccc(cc1F)Cc1n(C)nc2C(=O)N(N=C(c12)C1CC1)C1CC1
OpenEye OEToolkits 2.0.7	Cn1c(c2c(n1)C(=O)N(N=C2C3CC3)C4CC4)Cc5ccc(c(c5)F)C(F)(F)F
CACTVS 3.385	Cn1nc2C(=O)N(N=C(C3CC3)c2c1Cc4ccc(c(F)c4)C(F)(F)F)C5CC5

Name:

4,6-dicyclopropyl-3-{[3-fluoro-4-(trifluoromethyl)phenyl]methyl}-2-methyl-2,6-dihydro-7H-pyrazolo[3,4-d]pyridazin-7-one

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).