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- ChemComp-E84: 2-morpholin-4-ylethyl 1-phenylcyclohexane-1-carboxylate -

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Basic information

EntryDatabase: PDB chemical components / ID: E84
NameName: 2-morpholin-4-ylethyl 1-phenylcyclohexane-1-carboxylate
Synonyms: PRE-084

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Chemical information

Composition
Formula: C19H27NO3 / Number of atoms: 50 / Formula weight: 317.423 / Formal charge: 0
Others

7dm7
PDB Unreleased entry

Type: non-polymer / PDB classification: HETAIN / Three letter code: E84 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7DM7
History
Create componentDec 10, 2020
Modify synonymsMar 1, 2021
Initial releaseMar 16, 2022
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 3.385O=C(OCCN1CCOCC1)C2(CCCCC2)c3ccccc3
OpenEye OEToolkits 2.0.7c1ccc(cc1)C2(CCCCC2)C(=O)OCCN3CCOCC3

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SMILES CANONICAL

CACTVS 3.385O=C(OCCN1CCOCC1)C2(CCCCC2)c3ccccc3
OpenEye OEToolkits 2.0.7c1ccc(cc1)C2(CCCCC2)C(=O)OCCN3CCOCC3

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InChI

InChI 1.03InChI=1S/C19H27NO3/c21-18(23-16-13-20-11-14-22-15-12-20)19(9-5-2-6-10-19)17-7-3-1-4-8-17/h1,3-4,7-8H,2,5-6,9-16H2

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InChIKey

InChI 1.03RQHKZUBCUZVZEF-UHFFFAOYSA-N

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PDB entries

Showing all 3 items

PDB-7w2c:
The closed conformation of the sigma-1 receptor from Xenopus laevis complexed with PRE084

PDB-7w2f:
An open-like conformation of the sigma-1 receptor from Xenopus laevis complexed with PRE084 by co-crystallization

PDB-7w2g:
An open-like conformation of the sigma-1 receptor from Xenopus laevis complexed with PRE084 by soaking

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