BioLiP

PDB

BioLiP

PDB CCD ID:

3SZ

Number of entries in BioLiP:

Chemical formula:

C19 H23 N3 O6 S2

InChI:

InChI=1S/C19H23N3O6S2/c20-15-3-1-4-16(13-15)29(23,24)21-7-2-8-22(10-9-21)30(25,26)17-5-6-18-19(14-17)28-12-11-27-18/h1,3-6,13-14H,2,7-12,20H2

InChIKey:

GMHIOMMKSMSRLY-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	c1cc(cc(c1)S(=O)(=O)N2CCCN(CC2)S(=O)(=O)c3ccc4c(c3)OCCO4)N
OpenEye OEToolkits 1.7.0	c1cc(cc(c1)S(=O)(=O)[N@]2CCC[N@](CC2)S(=O)(=O)c3ccc4c(c3)OCCO4)N
ACDLabs 12.01	O=S(=O)(c1cc(N)ccc1)N2CCCN(CC2)S(=O)(=O)c3ccc4OCCOc4c3
CACTVS 3.370	Nc1cccc(c1)[S](=O)(=O)N2CCCN(CC2)[S](=O)(=O)c3ccc4OCCOc4c3

Name:

3-{[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,4-diazepan-1-yl]sulfonyl}aniline

ChEMBL:

CHEMBL1089334

ZINC:

ZINC000036382543

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).