BioLiP

PDB

BioLiP

PDB CCD ID:

A1A1N

Number of entries in BioLiP:

Chemical formula:

C18 H21 Cl F N5 O3 S

InChI:

InChI=1S/C18H21ClFN5O3S/c1-2-29(27,28)23-14-4-3-13(15(20)12-14)11-18(26)25-9-7-24(8-10-25)17-6-5-16(19)21-22-17/h3-6,12,23H,2,7-11H2,1H3

InChIKey:

BJEDISCNIWIEME-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC[S](=O)(=O)Nc1ccc(CC(=O)N2CCN(CC2)c3ccc(Cl)nn3)c(F)c1
ACDLabs 12.01	O=C(Cc1ccc(NS(=O)(=O)CC)cc1F)N1CCN(CC1)c1ccc(Cl)nn1
OpenEye OEToolkits 2.0.7	CCS(=O)(=O)Nc1ccc(c(c1)F)CC(=O)N2CCN(CC2)c3ccc(nn3)Cl

Name:

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