BioLiP

PDB

BioLiP

PDB CCD ID:

N06

Number of entries in BioLiP:

Chemical formula:

C18 H22 Cl N5 O

InChI:

InChI=1S/C18H22ClN5O/c1-22(2)15-5-3-14(4-6-15)13-18(25)24-11-9-23(10-12-24)17-8-7-16(19)20-21-17/h3-8H,9-13H2,1-2H3

InChIKey:

PUKLCDKNRBGLKK-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(Cc1ccc(cc1)N(C)C)N1CCN(CC1)c1ccc(Cl)nn1
CACTVS 3.385	CN(C)c1ccc(CC(=O)N2CCN(CC2)c3ccc(Cl)nn3)cc1
OpenEye OEToolkits 2.0.7	CN(C)c1ccc(cc1)CC(=O)N2CCN(CC2)c3ccc(nn3)Cl

Name:

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