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- ChemComp-TBO: 5-CHLORO-8-METHYL-7-(3-METHYL-BUT-2-ENYL)-6,7,8,9-TETRAHYDRO-2H-2... -

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Basic information

EntryDatabase: PDB chemical components / ID: TBO
NameName: 5-chloro-8-methyl-7-(3-methyl-but-2-enyl)-6,7,8,9-tetrahydro-2H-2,7,9A-triaza-benzo[cd]azulene-1-thione
Synonyms: TBO 8; TIBO R86183

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Chemical information

Composition
Formula: C16H20ClN3S / Number of atoms: 41 / Formula weight: 321.868 / Formal charge: 0
Others

1hnv

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: TBO / Model coordinates PDB-ID: 1HNV
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 10.04S=C2Nc1ccc(Cl)c3c1N2CC(N(C3)C\C=C(/C)C)C
CACTVS 3.341C[CH]1CN2C(=S)Nc3ccc(Cl)c(CN1CC=C(C)C)c23
OpenEye OEToolkits 1.5.0CC1CN2c3c(ccc(c3CN1CC=C(C)C)Cl)NC2=S

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SMILES CANONICAL

CACTVS 3.341C[C@H]1CN2C(=S)Nc3ccc(Cl)c(CN1CC=C(C)C)c23
OpenEye OEToolkits 1.5.0C[C@H]1CN2c3c(ccc(c3C[N@]1CC=C(C)C)Cl)NC2=S

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InChI

InChI 1.03InChI=1S/C16H20ClN3S/c1-10(2)6-7-19-9-12-13(17)4-5-14-15(12)20(8-11(19)3)16(21)18-14/h4-6,11H,7-9H2,1-3H3,(H,18,21)/t11-/m0/s1

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InChIKey

InChI 1.03ZNFFMCYSMBXZQU-NSHDSACASA-N

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PDB entries

Showing all 2 items

PDB-1hnv:
STRUCTURE OF HIV-1 RT(SLASH)TIBO R 86183 COMPLEX REVEALS SIMILARITY IN THE BINDING OF DIVERSE NONNUCLEOSIDE INHIBITORS

PDB-1uwb:
TYR 181 CYS HIV-1 RT/8-CL TIBO

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