BioLiP

PDB

BioLiP

PDB CCD ID:

PY8

Number of entries in BioLiP:

Chemical formula:

C13 H14 Br N5 O2 S

InChI:

InChI=1S/C13H14BrN5O2S/c14-11-8-16-13-18-9-3-1-4-10(7-9)22(20,21)17-6-2-5-15-12(11)19-13/h1,3-4,7-8,17H,2,5-6H2,(H2,15,16,18,19)

InChIKey:

AWSQADBSXFTFKL-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	c1cc2cc(c1)S(=O)(=O)NCCCNc3c(cnc(n3)N2)Br
ACDLabs 10.04	Brc1c3nc(nc1)Nc2cccc(c2)S(=O)(=O)NCCCN3
CACTVS 3.341	Brc1cnc2Nc3cccc(c3)[S](=O)(=O)NCCCNc1n2

Name:

6-BROMO-13-THIA-2,4,8,12,19-PENTAAZATRICYCLO[12.3.1.1~3,7~]NONADECA-1(18),3(19),4,6,14,16-HEXAENE 13,13-DIOXIDE;
1(5)-BROMO-4-THIA-2,5,9-TRIAZA-1(2,4)-PYRIMIDINA-3(1,3)-BENZENACYLCLANONAPHANE-4,4-DIOXIDE

ChEMBL:

CHEMBL1235529

DrugBank:

DB08441

ZINC:

ZINC000003942821

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).