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- ChemComp-3BO: 1H-indol-3-ylacetonitrile -

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Basic information

EntryDatabase: PDB chemical components / ID: 3BO
NameName: 1H-indol-3-ylacetonitrile

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Chemical information

Composition
Formula: C10H8N2 / Number of atoms: 20 / Formula weight: 156.184 / Formal charge: 0
Others

4u2o
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3BO / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4U2O
History
Create componentJul 18, 2014
Modify descriptorSep 5, 2014
Initial releaseFeb 6, 2019
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / HMDB / KEGG_Ligand / Metabolights / NMRShiftDB / Nikkaji / PubChem / PubChem_TPharma / Rhea / 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

ACDLabs 12.01N#CCc2c1ccccc1nc2
CACTVS 3.385N#CCc1c[nH]c2ccccc12
OpenEye OEToolkits 1.9.2c1ccc2c(c1)c(c[nH]2)CC#N

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SMILES CANONICAL

CACTVS 3.385N#CCc1c[nH]c2ccccc12
OpenEye OEToolkits 1.9.2c1ccc2c(c1)c(c[nH]2)CC#N

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InChI

InChI 1.03InChI=1S/C10H8N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5H2

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InChIKey

InChI 1.03DMCPFOBLJMLSNX-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011H-indol-3-ylacetonitrile
OpenEye OEToolkits 1.9.22-(1H-indol-3-yl)ethanenitrile

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PDB entries

Showing all 1 items

PDB-6elg:
Tryptophan Repressor TrpR from E.coli variant M42F T44L T81I S88Y with Indole-3-acetonitrile

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