BioLiP

PDB

BioLiP

PDB CCD ID:

Y90

Number of entries in BioLiP:

Chemical formula:

C20 H20 F N5 O

InChI:

InChI=1S/C20H20FN5O/c21-18-11-15(14-1-2-14)3-4-16(18)12-20(27)26-9-7-25(8-10-26)19-6-5-17(13-22)23-24-19/h3-6,11,14H,1-2,7-10,12H2

InChIKey:

QDOXEUXHHCGQMM-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(c(cc1C2CC2)F)CC(=O)N3CCN(CC3)c4ccc(nn4)C#N
ACDLabs 12.01	O=C(Cc1ccc(cc1F)C1CC1)N1CCN(CC1)c1ccc(C#N)nn1
CACTVS 3.385	Fc1cc(ccc1CC(=O)N2CCN(CC2)c3ccc(nn3)C#N)C4CC4

Name:

6-{4-[(4-cyclopropyl-2-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).