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- ChemComp-KWK: ~{N}-[2-(1~{H}-indol-3-yl)ethyl]-3-methyl-butan-1-amine -

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Basic information

EntryDatabase: PDB chemical components / ID: KWK
NameName: ~{N}-[2-(1~{H}-indol-3-yl)ethyl]-3-methyl-butan-1-amine

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Chemical information

Composition
Formula: C15H22N2 / Number of atoms: 39 / Formula weight: 230.349 / Formal charge: 0
Others

6s5u

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: KWK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6S5U
History
Create componentJul 2, 2019
Initial releaseApr 8, 2020
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385CC(C)CCNCCc1c[nH]c2ccccc12
OpenEye OEToolkits 2.0.7CC(C)CCNCCc1c[nH]c2c1cccc2

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SMILES CANONICAL

CACTVS 3.385CC(C)CCNCCc1c[nH]c2ccccc12
OpenEye OEToolkits 2.0.7CC(C)CCNCCc1c[nH]c2c1cccc2

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InChI

InChI 1.03InChI=1S/C15H22N2/c1-12(2)7-9-16-10-8-13-11-17-15-6-4-3-5-14(13)15/h3-6,11-12,16-17H,7-10H2,1-2H3

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InChIKey

InChI 1.03LNPTWYDXPVIVFZ-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6s5u:
Strictosidine Synthase from Ophiorrhiza pumila in complex with N-[2-(1H-Indol-3-yl)ethyl]-3-methyl-1-butanamine

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