PY8

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

Created:	2006-11-13
Last modified:	2021-03-13

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1 entries where PY8 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	36
Chiral Atom Count	0
Bond Count	38
Aromatic Bond Count	12

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Chemical Component Summary
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
Synonyms	1(5)-BROMO-4-THIA-2,5,9-TRIAZA-1(2,4)-PYRIMIDINA-3(1,3)-BENZENACYLCLANONAPHANE-4,4-DIOXIDE
Systematic Name (OpenEye OEToolkits)	n/a
Formula	C₁₃ H₁₄ Br N₅ O₂ S
Molecular Weight	384.252
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Brc1c3nc(nc1)Nc2cccc(c2)S(=O)(=O)NCCCN3
SMILES	CACTVS	3.341	Brc1cnc2Nc3cccc(c3)[S](=O)(=O)NCCCNc1n2
SMILES	OpenEye OEToolkits	1.5.0	c1cc2cc(c1)S(=O)(=O)NCCCNc3c(cnc(n3)N2)Br
Canonical SMILES	CACTVS	3.341	Brc1cnc2Nc3cccc(c3)[S](=O)(=O)NCCCNc1n2
Canonical SMILES	OpenEye OEToolkits	1.5.0	c1cc2cc(c1)S(=O)(=O)NCCCNc3c(cnc(n3)N2)Br
InChI	InChI	1.03	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	InChI	1.03	AWSQADBSXFTFKL-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License

DrugBank ID	DB08441
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
Groups	experimental
Synonyms	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

Drug Targets

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License

Name	Target Sequence	Pharmacological Action	Actions
Cyclin-dependent kinase 2	MENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRLDTETEGVPSTAIR...	unknown

Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682