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- ChemComp-TIB: 4-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: TIB
Status

TB9

Status: Obsoleted / Replaced by: TB9
NameName: 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

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Chemical information

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

1rvq

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: TIB / Model coordinates PDB-ID: 1RVQ
History
Create componentJul 8, 1999
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=C2N3c1c(cc(Cl)cc1N2)CN(C(C3)C)C\C=C(/C)C
CACTVS 3.341C[CH]1CN2C(=S)Nc3cc(Cl)cc(CN1CC=C(C)C)c23
OpenEye OEToolkits 1.5.0CC1CN2c3c(cc(cc3NC2=S)Cl)CN1CC=C(C)C

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SMILES CANONICAL

CACTVS 3.341C[C@H]1CN2C(=S)Nc3cc(Cl)cc(CN1CC=C(C)C)c23
OpenEye OEToolkits 1.5.0C[C@H]1CN2c3c(cc(cc3NC2=S)Cl)C[N@]1CC=C(C)C

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InChI

InChI 1.02bInChI=1/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/f/h18H

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InChIKey

InChI 1.02bRCSLUNOLLUVOOG-FPCLSXBCDT

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SYSTEMATIC NAME

ACDLabs 10.04(5S)-9-chloro-5-methyl-6-(3-methylbut-2-en-1-yl)-4,5,6,7-tetrahydroimidazo[4,5,1-jk][1,4]benzodiazepine-2(1H)-thione

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