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- ChemComp-GZY: 1-[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]ethan-1-one -

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Basic information

EntryDatabase: PDB chemical components / ID: GZY
NameName: 1-[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]ethan-1-one

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Chemical information

Composition
Formula: C13H17NO2 / Number of atoms: 33 / Formula weight: 219.28 / Formal charge: 0
Others

5qh9

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: GZY / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5QH9
History
Create componentJun 8, 2018
Initial releaseMar 27, 2019
External linksUniChem / ChemSpider / PubChem / 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 12.01C1C(N(C(=O)C)CC1)c2cccc(c2)OC
CACTVS 3.385COc1cccc(c1)[CH]2CCCN2C(C)=O
OpenEye OEToolkits 2.0.6CC(=O)N1CCCC1c2cccc(c2)OC

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SMILES CANONICAL

CACTVS 3.385COc1cccc(c1)[C@@H]2CCCN2C(C)=O
OpenEye OEToolkits 2.0.6CC(=O)N1CCC[C@H]1c2cccc(c2)OC

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InChI

InChI 1.03InChI=1S/C13H17NO2/c1-10(15)14-8-4-7-13(14)11-5-3-6-12(9-11)16-2/h3,5-6,9,13H,4,7-8H2,1-2H3/t13-/m0/s1

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InChIKey

InChI 1.03BTTYWNVACUVDJT-ZDUSSCGKSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]ethan-1-one
OpenEye OEToolkits 2.0.61-[(2~{S})-2-(3-methoxyphenyl)pyrrolidin-1-yl]ethanone

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PDB entries

Showing all 1 items

PDB-5qh9:
PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT7 in complex with PCM-0102716

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