BioLiP

PDB

BioLiP

PDB CCD ID:

A1BHH

Number of entries in BioLiP:

Chemical formula:

C18 H22 Cl N5 O3 S

InChI:

InChI=1S/C18H22ClN5O3S/c1-2-28(26,27)22-15-5-3-4-14(12-15)13-18(25)24-10-8-23(9-11-24)17-7-6-16(19)20-21-17/h3-7,12,22H,2,8-11,13H2,1H3

InChIKey:

QWBLJAQSBVDGFG-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	CCS(=O)(=O)Nc1cccc(c1)CC(=O)N2CCN(CC2)c3ccc(nn3)Cl
CACTVS 3.385	CC[S](=O)(=O)Nc1cccc(CC(=O)N2CCN(CC2)c3ccc(Cl)nn3)c1
ACDLabs 14.52	O=C(Cc1cccc(NS(=O)(=O)CC)c1)N1CCN(CC1)c1ccc(Cl)nn1

Name:

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

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).