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- ChemComp-JZ9: 4,5,6,7-tetrahydro-1H-indole -

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Basic information

EntryDatabase: PDB chemical components / ID: JZ9
NameName: 4,5,6,7-tetrahydro-1H-indole

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Chemical information

Composition
Formula: C8H11N / Number of atoms: 20 / Formula weight: 121.18 / Formal charge: 0
Others

3hua

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: JZ9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3HUA
History
Create componentJun 16, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / ChemicalBook / CompTox / NMRShiftDB / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.352C1CCc2cc[nH]c2C1
OpenEye OEToolkits 1.7.0c1c[nH]c2c1CCCC2

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SMILES CANONICAL

CACTVS 3.352C1CCc2cc[nH]c2C1
OpenEye OEToolkits 1.7.0c1c[nH]c2c1CCCC2

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InChI

InChI 1.03InChI=1S/C8H11N/c1-2-4-8-7(3-1)5-6-9-8/h5-6,9H,1-4H2

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InChIKey

InChI 1.03KQBVVLOYXDVATK-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.6.14,5,6,7-tetrahydro-1H-indole

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PDB entries

Showing all 1 items

PDB-3hua:
4,5,6,7-tetrahydroindole in complex with T4 lysozyme L99A/M102Q

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