BioLiP

PDB

BioLiP

PDB CCD ID:

A1BB6

Number of entries in BioLiP:

Chemical formula:

C14 H16 Cl N5

InChI:

InChI=1S/C14H16ClN5/c1-19-6-8-20(9-7-19)13-10-12(14(15)18-17-13)11-2-4-16-5-3-11/h2-5,10H,6-9H2,1H3

InChIKey:

GEGHOUWQCHWMKH-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CN1CCN(CC1)c2cc(c(nn2)Cl)c3ccncc3
CACTVS 3.385	CN1CCN(CC1)c2cc(c(Cl)nn2)c3ccncc3
ACDLabs 14.52	CN1CCN(CC1)c1nnc(Cl)c(c1)c1ccncc1

Name:

3-chloro-6-(4-methylpiperazin-1-yl)-4-(pyridin-4-yl)pyridazine

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).