BioLiP

PDB

BioLiP

PDB CCD ID:

NE3

Number of entries in BioLiP:

Chemical formula:

C20 H20 F N5 O

InChI:

InChI=1S/C20H20FN5O/c21-18-11-14(1-5-17(18)15-2-3-15)12-20(27)26-9-7-25(8-10-26)19-6-4-16(13-22)23-24-19/h1,4-6,11,15H,2-3,7-10,12H2

InChIKey:

SDZXVXWCRYXAOH-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(Cc1ccc(C2CC2)c(F)c1)N1CCN(CC1)c1ccc(C#N)nn1
CACTVS 3.385	Fc1cc(CC(=O)N2CCN(CC2)c3ccc(nn3)C#N)ccc1C4CC4
OpenEye OEToolkits 2.0.7	c1cc(c(cc1CC(=O)N2CCN(CC2)c3ccc(nn3)C#N)F)C4CC4

Name:

6-{4-[(4-cyclopropyl-3-fluorophenyl)acetyl]piperazin-1-yl}pyridazine-3-carbonitrile

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).