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- ChemComp-R9G: (3-methoxyphenyl)(pyrrolidin-1-yl)methanone -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: R9G
NameName: (3-methoxyphenyl)(pyrrolidin-1-yl)methanone

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Chemical information

Composition
Formula: C12H15NO2 / Number of atoms: 30 / Formula weight: 205.253 / Formal charge: 0
Others

5rbw

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: R9G / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5RBW
History
Create componentFeb 10, 2020
Modify model coordinates codeMar 19, 2020
Initial releaseJun 3, 2020
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

ACDLabs 12.01c2c(C(N1CCCC1)=O)cc(cc2)OC
CACTVS 3.385COc1cccc(c1)C(=O)N2CCCC2
OpenEye OEToolkits 2.0.6COc1cccc(c1)C(=O)N2CCCC2

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SMILES CANONICAL

CACTVS 3.385COc1cccc(c1)C(=O)N2CCCC2
OpenEye OEToolkits 2.0.6COc1cccc(c1)C(=O)N2CCCC2

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InChI

InChI 1.03InChI=1S/C12H15NO2/c1-15-11-6-4-5-10(9-11)12(14)13-7-2-3-8-13/h4-6,9H,2-3,7-8H2,1H3

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InChIKey

InChI 1.03WMEQIJXKEGOFTK-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3-methoxyphenyl)(pyrrolidin-1-yl)methanone
OpenEye OEToolkits 2.0.6(3-methoxyphenyl)-pyrrolidin-1-yl-methanone

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PDB entries

Showing all 4 items

PDB-5qyb:
PanDDA analysis group deposition -- Aar2/RNaseH in complex with fragment F2X-Entry D06a

PDB-5r0f:
PanDDA analysis group deposition -- Aar2/RNaseH in complex with fragment F2X-Entry D06, DMSO-free

PDB-5rbw:
PanDDA analysis group deposition -- Endothiapepsin changed state model for fragment F2X-Entry Library D06b

PDB-9rq4:
Fragment screening of FosAKP, cryo structure in complex with fragment F2X-entry D06

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