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- ChemComp-47K: 2-(4-methylpiperidin-1-yl)-N-[3-(propan-2-yl)-1,2-oxazol-5-yl]ace... -

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Basic information

EntryDatabase: PDB chemical components / ID: 47K
NameName: 2-(4-methylpiperidin-1-yl)-N-[3-(propan-2-yl)-1,2-oxazol-5-yl]acetamide

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Chemical information

Composition
Formula: C14H23N3O2 / Number of atoms: 42 / Formula weight: 265.351 / Formal charge: 0
Others

4y4c
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 47K / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4Y4C
History
Create componentFeb 11, 2015
Initial releaseFeb 17, 2016
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 12.01O=C(Nc1onc(c1)C(C)C)CN2CCC(C)CC2
CACTVS 3.385CC1CCN(CC1)CC(=O)Nc2onc(c2)C(C)C
OpenEye OEToolkits 1.9.2CC1CCN(CC1)CC(=O)Nc2cc(no2)C(C)C

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SMILES CANONICAL

CACTVS 3.385CC1CCN(CC1)CC(=O)Nc2onc(c2)C(C)C
OpenEye OEToolkits 1.9.2CC1CCN(CC1)CC(=O)Nc2cc(no2)C(C)C

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InChI

InChI 1.03InChI=1S/C14H23N3O2/c1-10(2)12-8-14(19-16-12)15-13(18)9-17-6-4-11(3)5-7-17/h8,10-11H,4-7,9H2,1-3H3,(H,15,18)

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InChIKey

InChI 1.03RUCYUQYOHAXRGD-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-(4-methylpiperidin-1-yl)-N-[3-(propan-2-yl)-1,2-oxazol-5-yl]acetamide
OpenEye OEToolkits 1.9.22-(4-methylpiperidin-1-yl)-N-(3-propan-2-yl-1,2-oxazol-5-yl)ethanamide

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PDB-5j25:
Endothiapepsin in complex with fragment 158

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