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- ChemComp-R9S: 2-(2-methylphenyl)acetamide -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: R9S
NameName: 2-(2-methylphenyl)acetamide

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Chemical information

Composition
Formula: C9H11NO / Number of atoms: 22 / Formula weight: 149.19 / Formal charge: 0
Others

5rbz

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: R9S / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5RBZ
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 12.01c1cc(CC(=O)N)c(C)cc1
CACTVS 3.385Cc1ccccc1CC(N)=O
OpenEye OEToolkits 2.0.6Cc1ccccc1CC(=O)N

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SMILES CANONICAL

CACTVS 3.385Cc1ccccc1CC(N)=O
OpenEye OEToolkits 2.0.6Cc1ccccc1CC(=O)N

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InChI

InChI 1.03InChI=1S/C9H11NO/c1-7-4-2-3-5-8(7)6-9(10)11/h2-5H,6H2,1H3,(H2,10,11)

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InChIKey

InChI 1.03AZWFNQKHHGQCET-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-(2-methylphenyl)acetamide
OpenEye OEToolkits 2.0.62-(2-methylphenyl)ethanamide

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PDB entries

Showing all 3 items

PDB-5qyd:
PanDDA analysis group deposition -- Aar2/RNaseH in complex with fragment F2X-Entry E05a

PDB-5r0h:
PanDDA analysis group deposition -- Aar2/RNaseH in complex with fragment F2X-Entry E05, DMSO-free

PDB-5rbz:
PanDDA analysis group deposition -- Endothiapepsin changed state model for fragment F2X-Entry Library E05a

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