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- ChemComp-91Q: 3-[2-(dimethylamino)ethyl]-1~{H}-indol-4-ol -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: 91Q
NameName: 3-[2-(dimethylamino)ethyl]-1~{H}-indol-4-ol
Commentalkaloid*YM

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Chemical information

Composition
Formula: C12H16N2O / Number of atoms: 31 / Formula weight: 204.268 / Formal charge: 0
Others

7wc5

Type: non-polymer / PDB classification: HETAIN / Three letter code: 91Q / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7WC5
History
Create componentDec 31, 2021
Initial releaseJan 26, 2022
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / CompTox / GtoPharmacology / HMDB / KEGG_Ligand / Metabolights / NMRShiftDB / Nikkaji / PubChem / PubChem_TPharma / 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

CACTVS 3.385CN(C)CCc1c[nH]c2cccc(O)c12
OpenEye OEToolkits 2.0.7CN(C)CCc1c[nH]c2c1c(ccc2)O

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SMILES CANONICAL

CACTVS 3.385CN(C)CCc1c[nH]c2cccc(O)c12
OpenEye OEToolkits 2.0.7CN(C)CCc1c[nH]c2c1c(ccc2)O

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InChI

InChI 1.03InChI=1S/C12H16N2O/c1-14(2)7-6-9-8-13-10-4-3-5-11(15)12(9)10/h3-5,8,13,15H,6-7H2,1-2H3

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InChIKey

InChI 1.03SPCIYGNTAMCTRO-UHFFFAOYSA-N

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PDB entries

Showing all 4 items

PDB-7wc5:
Crystal structure of serotonin 2A receptor in complex with psilocin

PDB-8dpg:
Cryo-EM structure of the 5HT2C receptor (INI isoform) bound to psilocin

PDB-9as7:
Local refinement of 5-HT2AR bound to psilocin in complex with a mini-Gq and scFv16 obtained by cryo-electron microscopy (cryoEM)

PDB-9as8:
Global reconstruction of 5-HT2AR bound to psilocin in complex with a mini-Gq protein and scFv16 obtained by cryo-electron microscopy (cryoEM)

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