BioLiP

PDB

BioLiP

PDB CCD ID:

YGW

Number of entries in BioLiP:

Chemical formula:

C20 H23 F2 N3 O4 S

InChI:

InChI=1S/C20H23F2N3O4S/c1-30(27,28)23-15-2-5-18(6-3-15)29-14-17(26)13-24-8-10-25(11-9-24)16-4-7-19(21)20(22)12-16/h2-7,12,23H,8-11,13-14H2,1H3

InChIKey:

DOZAIKQGJALOLT-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CS(=O)(=O)Nc1ccc(cc1)OCC(=O)CN2CCN(CC2)c3ccc(c(c3)F)F
ACDLabs 12.01	O=C(CN1CCN(CC1)c1ccc(F)c(F)c1)COc1ccc(NS(C)(=O)=O)cc1
CACTVS 3.385	C[S](=O)(=O)Nc1ccc(OCC(=O)CN2CCN(CC2)c3ccc(F)c(F)c3)cc1

Name:

N-(4-{3-[4-(3,4-difluorophenyl)piperazin-1-yl]-2-oxopropoxy}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).