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- ChemComp-2U8: Mavoglurant -

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Basic information

EntryDatabase: PDB chemical components / ID: 2U8
NameName: Mavoglurant
Synonyms: methyl (3aR,4S,7aR)-4-hydroxy-4-[(3-methylphenyl)ethynyl]octahydro-1H-indole-1-carboxylate
Commentantagonist*YM

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Chemical information

Composition
Formula: C19H23NO3 / Number of atoms: 46 / Formula weight: 313.391 / Formal charge: 0
Others

4oo9

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2U8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4OO9
History
Create componentFeb 5, 2014
Initial releaseJul 2, 2014
Modify nameJul 8, 2014
Modify synonymsJul 8, 2014
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / BindingDB / ChEMBL / CompTox / DrugBank / GtoPharmacology / 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

ACDLabs 12.01O=C(OC)N3C2CCCC(O)(C#Cc1cccc(c1)C)C2CC3
CACTVS 3.385COC(=O)N1CC[CH]2[CH]1CCC[C]2(O)C#Cc3cccc(C)c3
OpenEye OEToolkits 1.7.6Cc1cccc(c1)C#CC2(CCCC3C2CCN3C(=O)OC)O

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SMILES CANONICAL

CACTVS 3.385COC(=O)N1CC[C@@H]2[C@H]1CCC[C@@]2(O)C#Cc3cccc(C)c3
OpenEye OEToolkits 1.7.6Cc1cccc(c1)C#C[C@@]2(CCC[C@@H]3[C@H]2CCN3C(=O)OC)O

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InChI

InChI 1.03InChI=1S/C19H23NO3/c1-14-5-3-6-15(13-14)8-11-19(22)10-4-7-17-16(19)9-12-20(17)18(21)23-2/h3,5-6,13,16-17,22H,4,7,9-10,12H2,1-2H3/t16-,17-,19-/m1/s1

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InChIKey

InChI 1.03ZFPZEYHRWGMJCV-ZHALLVOQSA-N

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SYSTEMATIC NAME

ACDLabs 12.01methyl (3aR,4S,7aR)-4-hydroxy-4-[(3-methylphenyl)ethynyl]octahydro-1H-indole-1-carboxylate
OpenEye OEToolkits 1.7.6methyl (3aR,4S,7aR)-4-[2-(3-methylphenyl)ethynyl]-4-oxidanyl-3,3a,5,6,7,7a-hexahydro-2H-indole-1-carboxylate

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PDB entries

Showing all 1 items

PDB-4oo9:
Structure of the human class C GPCR metabotropic glutamate receptor 5 transmembrane domain in complex with the negative allosteric modulator mavoglurant

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