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- ChemComp-QON: N-[1-(2-Chloroacetyl)piperidin-4-yl]-5-cyclopropyl-1,2-oxazole-3-... -

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Basic information

EntryDatabase: PDB chemical components / ID: QON
NameName: N-[1-(2-Chloroacetyl)piperidin-4-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide
Synonyms: ~{N}-[1-(2-chloranylethanoyl)piperidin-4-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide

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Chemical information

Composition
Formula: C14H18ClN3O3 / Number of atoms: 39 / Formula weight: 311.764 / Formal charge: 0
Others

6zrb

Type: non-polymer / PDB classification: HETAIN / Three letter code: QON / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6ZRB
History
Create componentJul 13, 2020
Modify synonymsMar 13, 2021
Initial releaseJul 27, 2022
External linksUniChem / ChemSpider / BindingDB / PubChem / SureChEMBL / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385ClCC(=O)N1CCC(CC1)NC(=O)c2cc(on2)C3CC3
OpenEye OEToolkits 2.0.7c1c(onc1C(=O)NC2CCN(CC2)C(=O)CCl)C3CC3

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SMILES CANONICAL

CACTVS 3.385ClCC(=O)N1CCC(CC1)NC(=O)c2cc(on2)C3CC3
OpenEye OEToolkits 2.0.7c1c(onc1C(=O)NC2CCN(CC2)C(=O)CCl)C3CC3

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InChI

InChI 1.03InChI=1S/C14H18ClN3O3/c15-8-13(19)18-5-3-10(4-6-18)16-14(20)11-7-12(21-17-11)9-1-2-9/h7,9-10H,1-6,8H2,(H,16,20)

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InChIKey

InChI 1.03OENTXAYVUCLRJQ-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6zrb:
Crystal structure of SMYD3 conjugate with piperidine-based covalent inhibitor EM127

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