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- ChemComp-W58: 5-(3-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,3,6-tetrahydropyridine -

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Basic information

EntryDatabase: PDB chemical components / ID: W58
NameName: 5-(3-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,3,6-tetrahydropyridine

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Chemical information

Composition
Formula: C13H15N / Number of atoms: 29 / Formula weight: 185.265 / Formal charge: 0
Others

7w7e

Type: non-polymer / PDB classification: HETAIN / Three letter code: W58 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7W7E
History
Create componentDec 9, 2021
Initial releaseSep 28, 2022
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / SureChEMBL / 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 3.385C1CC=C(CN1)c2ccc3CCc3c2
OpenEye OEToolkits 2.0.7c1cc2c(cc1C3=CCCNC3)CC2

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SMILES CANONICAL

CACTVS 3.385C1CC=C(CN1)c2ccc3CCc3c2
OpenEye OEToolkits 2.0.7c1cc2c(cc1C3=CCCNC3)CC2

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InChI

InChI 1.03InChI=1S/C13H15N/c1-2-13(9-14-7-1)12-6-4-10-3-5-11(10)8-12/h2,4,6,8,14H,1,3,5,7,9H2

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InChIKey

InChI 1.03MOJPEWKNYNURQQ-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7w7e:
Cryo-EM structure of the alpha2A adrenergic receptor GoA signaling complex bound to a biased agonist

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