BioLiP

PDB

BioLiP

PDB CCD ID:

DYY

Number of entries in BioLiP:

Chemical formula:

C18 H18 F2 N2 O6 S2

InChI:

InChI=1S/C18H18F2N2O6S2/c19-14-2-1-3-15(20)18(14)30(25,26)22-8-6-21(7-9-22)29(23,24)13-4-5-16-17(12-13)28-11-10-27-16/h1-5,12H,6-11H2

InChIKey:

SHWNKRPMUBFWKE-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	c1cc(c(c(c1)F)S(=O)(=O)N2CCN(CC2)S(=O)(=O)c3ccc4c(c3)OCCO4)F
ACDLabs 10.04	Fc1cccc(F)c1S(=O)(=O)N2CCN(CC2)S(=O)(=O)c3ccc4OCCOc4c3
CACTVS 3.341	Fc1cccc(F)c1[S](=O)(=O)N2CCN(CC2)[S](=O)(=O)c3ccc4OCCOc4c3

Name:

1-[(2,6-difluorophenyl)sulfonyl]-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine

ChEMBL:

CHEMBL1090777

DrugBank:

DB07692

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).