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- ChemComp-8X9: 2-[(1R,5S,6S)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8X9
NameName: 2-[(1R,5S,6S)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetic acid
Synonyms: Mirogabalin

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Chemical information

Composition
Formula: C12H19NO2 / Number of atoms: 34 / Formula weight: 209.285 / Formal charge: 0
Others

7wd5
PDB Unreleased entry

Type: non-polymer / PDB classification: HETAIN / Three letter code: 8X9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7WD5
History
Create componentDec 28, 2021
Initial releaseApr 5, 2023
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 3.385CCC1=C[CH]2[CH](C1)C[C]2(CN)CC(O)=O
OpenEye OEToolkits 2.0.7CCC1=CC2C(C1)CC2(CC(=O)O)CN

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SMILES CANONICAL

CACTVS 3.385CCC1=C[C@@H]2[C@H](C1)C[C@]2(CN)CC(O)=O
OpenEye OEToolkits 2.0.7CCC1=C[C@@H]2[C@H](C1)C[C@@]2(CC(=O)O)CN

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InChI

InChI 1.03InChI=1S/C12H19NO2/c1-2-8-3-9-5-12(7-13,6-11(14)15)10(9)4-8/h4,9-10H,2-3,5-7,13H2,1H3,(H,14,15)/t9-,10-,12-/m1/s1

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InChIKey

InChI 1.03FTBQORVNHOIASH-CKYFFXLPSA-N

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PDB entries

Showing all 1 items

PDB-8if3:
Structure of human alpha-2/delta-1 with mirogabalin

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