BioLiP

PDB

BioLiP

PDB CCD ID:

MXW

Number of entries in BioLiP:

Chemical formula:

C17 H20 Cl N5 O3 S

InChI:

InChI=1S/C17H20ClN5O3S/c1-27(25,26)21-14-4-2-13(3-5-14)12-17(24)23-10-8-22(9-11-23)16-7-6-15(18)19-20-16/h2-7,21H,8-12H2,1H3

InChIKey:

KYRURGWSFRSKIC-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CS(=O)(=O)Nc1ccc(cc1)CC(=O)N2CCN(CC2)c3ccc(nn3)Cl
CACTVS 3.385	C[S](=O)(=O)Nc1ccc(CC(=O)N2CCN(CC2)c3ccc(Cl)nn3)cc1
ACDLabs 12.01	O=C(Cc1ccc(NS(C)(=O)=O)cc1)N1CCN(CC1)c1ccc(Cl)nn1

Name:

N-(4-{2-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-2-oxoethyl}phenyl)methanesulfonamide

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).