BioLiP

PDB

BioLiP

PDB CCD ID:

A1JBX

Number of entries in BioLiP:

Chemical formula:

C28 H34 N10 O6 S2

InChI:

InChI=1S/C28H34N10O6S2/c1-43-19-7-11-21(12-8-19)45(39,40)37(17-27-29-33-34-30-27)25-15-16-26(24-6-4-3-5-23(24)25)38(18-28-31-35-36-32-28)46(41,42)22-13-9-20(44-2)10-14-22/h3-16,27-36H,17-18H2,1-2H3

InChIKey:

SLXABHXTDPHHNZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	COc1ccc(cc1)S(=O)(=O)N(CC2NNNN2)c3ccc(c4c3cccc4)N(CC5NNNN5)S(=O)(=O)c6ccc(cc6)OC
CACTVS 3.385	COc1ccc(cc1)[S](=O)(=O)N(CC2NNNN2)c3ccc(N(CC4NNNN4)[S](=O)(=O)c5ccc(OC)cc5)c6ccccc36

Name:

4-methoxy-~{N}-[4-[(4-methoxyphenyl)sulfonyl-(1,2,3,4-tetrazolidin-5-ylmethyl)amino]naphthalen-1-yl]-~{N}-(1,2,3,4-tetrazolidin-5-ylmethyl)benzenesulfonamide

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).