BioLiP

PDB

BioLiP

PDB CCD ID:

Y92

Number of entries in BioLiP:

Chemical formula:

C19 H20 Cl F N4 O

InChI:

InChI=1S/C19H20ClFN4O/c20-17-5-6-18(23-22-17)24-7-9-25(10-8-24)19(26)12-13-1-4-15(14-2-3-14)16(21)11-13/h1,4-6,11,14H,2-3,7-10,12H2

InChIKey:

GGZFNPBICDFCKG-UHFFFAOYSA-N

SMILES:

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

Name:

1-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-2-(4-cyclopropyl-3-fluorophenyl)ethan-1-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).