TB9

4-CHLORO-8-METHYL-7-(3-METHYL-BUT-2-ENYL)-6,7,8,9-TETRAHYDRO-2H-2,7,9A-TRIAZA-BENZO[CD]AZULENE-1-THIONE

Created:	1999-07-08
Last modified:	2011-06-04

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2 entries where TB9 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	41
Chiral Atom Count	1
Bond Count	43
Aromatic Bond Count	10

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Chemical Component Summary
Name	4-CHLORO-8-METHYL-7-(3-METHYL-BUT-2-ENYL)-6,7,8,9-TETRAHYDRO-2H-2,7,9A-TRIAZA-BENZO[CD]AZULENE-1-THIONE
Systematic Name (OpenEye OEToolkits)	n/a
Formula	C₁₆ H₂₀ Cl N₃ S
Molecular Weight	321.868
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	S=C2N3c1c(cc(Cl)cc1N2)CN(C(C3)C)C\C=C(/C)C
SMILES	CACTVS	3.341	C[CH]1CN2C(=S)Nc3cc(Cl)cc(CN1CC=C(C)C)c23
SMILES	OpenEye OEToolkits	1.5.0	CC1CN2c3c(cc(cc3NC2=S)Cl)CN1CC=C(C)C
Canonical SMILES	CACTVS	3.341	C[C@H]1CN2C(=S)Nc3cc(Cl)cc(CN1CC=C(C)C)c23
Canonical SMILES	OpenEye OEToolkits	1.5.0	C[C@H]1CN2c3c(cc(cc3NC2=S)Cl)CN1CC=C(C)C
InChI	InChI	1.03	InChI=1S/C16H20ClN3S/c1-10(2)4-5-19-9-12-6-13(17)7-14-15(12)20(8-11(19)3)16(21)18-14/h4,6-7,11H,5,8-9H2,1-3H3,(H,18,21)/t11-/m0/s1
InChIKey	InChI	1.03	RCSLUNOLLUVOOG-NSHDSACASA-N

Drug Info: DrugBank

DrugBank ID	DB08598
Name	R-82913
Groups	experimental
Synonyms	R-82913
Categories	Anti-HIV Agents Anti-Infective Agents Anti-Retroviral Agents Antiviral Agents Benzazepines Enzyme Inhibitors Heterocyclic Compounds, Fused-Ring HIV Reverse Transcriptase, antagonists & inhibitors Nucleic Acid Synthesis Inhibitors Reverse Transcriptase Inhibitors
CAS number	126347-69-1

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Gag-Pol polyprotein	MGARASVLSGGELDRWEKIRLRPGGKKKYKLKHIVWASRELERFAVNPGL...	unknown
Gag-Pol polyprotein	MGARASVLSGGELDRWEKIRLRPGGKKKYKLKHIVWASRELERFAVNPGL...	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