BioLiP

PDB

BioLiP

PDB CCD ID:

H9X

Number of entries in BioLiP:

Chemical formula:

C12 H13 Br2 N3 O6 S

InChI:

InChI=1S/C12H13Br2N3O6S/c13-7-1-3-9(4-2-7)24(22,23)15-12-10(16(18)19)5-8(14)6-11(12)17(20)21/h1-6,15,18-23H

InChIKey:

NHTMTRVPPRZTCB-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(ccc1S(Nc2c(cc(cc2N(O)O)Br)N(O)O)(O)O)Br
CACTVS 3.385	ON(O)c1cc(Br)cc(N(O)O)c1N[S](O)(O)c2ccc(Br)cc2

Name:

5-bromanyl-N2-[(4-bromophenyl)-bis(oxidanyl)-$l^4-sulfanyl]-N1,N1,N3,N3-tetrakis(oxidanyl)benzene-1,2,3-triamine

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).