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- ChemComp-4AQ: 2-(1H-indol-3-yl)-N-[(1-methyl-1H-pyrrol-2-yl)methyl]ethanamine -

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Basic information

EntryDatabase: PDB chemical components / ID: 4AQ
NameName: 2-(1H-indol-3-yl)-N-[(1-methyl-1H-pyrrol-2-yl)methyl]ethanamine

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Chemical information

Composition
Formula: C16H19N3 / Number of atoms: 38 / Formula weight: 253.342 / Formal charge: 0
Others

4yd3

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4AQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4YD3
History
Create componentFeb 20, 2015
Initial releaseMar 2, 2016
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 12.01N(CCc2c1ccccc1nc2)Cc3cccn3C
CACTVS 3.385Cn1cccc1CNCCc2c[nH]c3ccccc23
OpenEye OEToolkits 1.9.2Cn1cccc1CNCCc2c[nH]c3c2cccc3

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SMILES CANONICAL

CACTVS 3.385Cn1cccc1CNCCc2c[nH]c3ccccc23
OpenEye OEToolkits 1.9.2Cn1cccc1CNCCc2c[nH]c3c2cccc3

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InChI

InChI 1.03InChI=1S/C16H19N3/c1-19-10-4-5-14(19)12-17-9-8-13-11-18-16-7-3-2-6-15(13)16/h2-7,10-11,17-18H,8-9,12H2,1H3

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InChIKey

InChI 1.03JMDFJNUSALBEDM-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-(1H-indol-3-yl)-N-[(1-methyl-1H-pyrrol-2-yl)methyl]ethanamine
OpenEye OEToolkits 1.9.22-(1H-indol-3-yl)-N-[(1-methylpyrrol-2-yl)methyl]ethanamine

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PDB entries

Showing all 4 items

PDB-4yd3:
Endothiapepsin in complex with fragment 224

PDB-5rof:
PanDDA analysis group deposition -- Proteinase K changed state model for fragment Frag Xtal Screen C11a

PDB-6ze5:
FAD-dependent oxidoreductase from Chaetomium thermophilum in complex with fragment 2-(1H-indol-3-yl)-N-[(1-methyl-1H-pyrrol-2-yl)methyl]ethanamine

PDB-8s48:
CdaA-C11 complex

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