| PDB CCD ID: | PY8 |
| Number of entries in BioLiP: | 1 |
| 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 |
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