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- ChemComp-22R: 2-(2-methyl-5-phenyl-1H-indole-3-yl)ethan-1-amine -

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Basic information

EntryDatabase: PDB chemical components / ID: 22R
NameName: 2-(2-methyl-5-phenyl-1H-indole-3-yl)ethan-1-amine

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Chemical information

Composition
Formula: C17H18N2 / Number of atoms: 37 / Formula weight: 250.338 / Formal charge: 0
Others

7wms
PDB Unreleased entry

Type: non-polymer / PDB classification: HETAIN / Three letter code: 22R / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7WMS
History
Create componentJan 26, 2022
Initial releaseAug 30, 2023
External linksUniChem / ChemSpider / ChEMBL / PubChem / 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 3.385Cc1[nH]c2ccc(cc2c1CCN)c3ccccc3
OpenEye OEToolkits 2.0.7Cc1c(c2cc(ccc2[nH]1)c3ccccc3)CCN

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SMILES CANONICAL

CACTVS 3.385Cc1[nH]c2ccc(cc2c1CCN)c3ccccc3
OpenEye OEToolkits 2.0.7Cc1c(c2cc(ccc2[nH]1)c3ccccc3)CCN

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InChI

InChI 1.03InChI=1S/C17H18N2/c1-12-15(9-10-18)16-11-14(7-8-17(16)19-12)13-5-3-2-4-6-13/h2-8,11,19H,9-10,18H2,1H3

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InChIKey

InChI 1.03RTQDHEDMMHPAFT-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-8hyi:
Crystal structure of human P-cadherin MEC12 (X dimer) in complex with 2-(2-methyl-5-phenyl-1H-indole-3-yl)ethan-1-amine

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