BioLiP

PDB

BioLiP

PDB CCD ID:

Y89

Number of entries in BioLiP:

Chemical formula:

C19 H21 Cl N4 O

InChI:

InChI=1S/C19H21ClN4O/c20-17-7-8-18(22-21-17)23-9-11-24(12-10-23)19(25)13-14-1-3-15(4-2-14)16-5-6-16/h1-4,7-8,16H,5-6,9-13H2

InChIKey:

OKOBREVQPHXIFW-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Clc1ccc(nn1)N2CCN(CC2)C(=O)Cc3ccc(cc3)C4CC4
OpenEye OEToolkits 2.0.7	c1cc(ccc1CC(=O)N2CCN(CC2)c3ccc(nn3)Cl)C4CC4
ACDLabs 12.01	O=C(Cc1ccc(cc1)C1CC1)N1CCN(CC1)c1ccc(Cl)nn1

Name:

1-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-2-(4-cyclopropylphenyl)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).