BioLiP

PDB

BioLiP

PDB CCD ID:

WW3

Number of entries in BioLiP:

Chemical formula:

C12 H18 N4 O2 S

InChI:

InChI=1S/C12H18N4O2S/c13-19(17,18)12-7-5-11(6-8-12)14-15-16-9-3-1-2-4-10-16/h5-8H,1-4,9-10H2,(H2,13,17,18)/b15-14+

InChIKey:

CIAKXEZVKQYCME-CCEZHUSRSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	c1cc(ccc1N=NN2CCCCCC2)S(=O)(=O)N
OpenEye OEToolkits 1.7.6	c1cc(ccc1/N=N/N2CCCCCC2)S(=O)(=O)N
ACDLabs 12.01	O=S(=O)(N)c2ccc(/N=N/N1CCCCCC1)cc2
CACTVS 3.385	N[S](=O)(=O)c1ccc(cc1)N=NN2CCCCCC2

Name:

4-[(E)-azepan-1-yldiazenyl]benzenesulfonamide

ZINC:

ZINC000000080373

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).