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- ChemComp-F5U: 2-(5-methoxy-1H-indol-3-yl)ethanamine -

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Basic information

EntryDatabase: PDB chemical components / ID: F5U
NameName: 2-(5-methoxy-1H-indol-3-yl)ethanamine / Synonyms: 5-Methoxytryptamine

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Chemical information

Composition
Formula: C11H14N2O / Number of atoms: 28 / Formula weight: 190.242 / Formal charge: 0
Others

7brx

Type: non-polymer / PDB classification: HETAIN / Three letter code: F5U / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7BRX
History
Create componentApr 1, 2020
Initial releaseAug 26, 2020
Modify synonymsMar 1, 2021
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

CACTVS 3.385COc1ccc2[nH]cc(CCN)c2c1
OpenEye OEToolkits 2.0.7COc1ccc2c(c1)c(c[nH]2)CCN

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SMILES CANONICAL

CACTVS 3.385COc1ccc2[nH]cc(CCN)c2c1
OpenEye OEToolkits 2.0.7COc1ccc2c(c1)c(c[nH]2)CCN

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InChI

InChI 1.03InChI=1S/C11H14N2O/c1-14-9-2-3-11-10(6-9)8(4-5-12)7-13-11/h2-3,6-7,13H,4-5,12H2,1H3

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InChIKey

InChI 1.03JTEJPPKMYBDEMY-UHFFFAOYSA-N

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PDB entries

Showing all 4 items

PDB-7brx:
Bovine Pancreatic Trypsin with 5-Methoxytryptamine (Room Temperature)

PDB-7bs4:
Bovine Pancreatic Trypsin with 5-Methoxytryptamine (Cryo)

PDB-7dak:
The crystal structure of a serotonin N-acetyltransferase in complex with 5-Methoxytryptamine and acetyl-CoA from Oryza Sativa

PDB-7wb8:
Crystal structure of Bovine Pancreatic Trypsin in complex with 5-Methoxytryptamine at Room Temperature

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