BioLiP

PDB

BioLiP

PDB CCD ID:

A1ADH

Number of entries in BioLiP:

Chemical formula:

C17 H22 N4 O5 S2

InChI:

InChI=1S/C17H22N4O5S2/c18-27(23,24)15-5-1-13(2-6-15)9-11-20-17(22)21-12-10-14-3-7-16(8-4-14)28(19,25)26/h1-8H,9-12H2,(H2,18,23,24)(H2,19,25,26)(H2,20,21,22)

InChIKey:

MBLSTXDMAAHFCE-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	N[S](=O)(=O)c1ccc(CCNC(=O)NCCc2ccc(cc2)[S](N)(=O)=O)cc1
ACDLabs 12.01	O=S(N)(=O)c1ccc(CCNC(=O)NCCc2ccc(cc2)S(N)(=O)=O)cc1
OpenEye OEToolkits 2.0.7	c1cc(ccc1CCNC(=O)NCCc2ccc(cc2)S(=O)(=O)N)S(=O)(=O)N

Name:

4,4'-[carbonylbis(azanediylethane-2,1-diyl)]di(benzene-1-sulfonamide)

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).