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- ChemComp-QXK: 2-ethyl-2-methanoyl-~{N}-[3-[[4-(naphthalen-1-ylmethyl)piperazin-... -

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Basic information

EntryDatabase: PDB chemical components / ID: QXK
NameName: 2-ethyl-2-methanoyl-~{N}-[3-[[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methyl]phenyl]butanamide

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Chemical information

Composition
Formula: C29H35N3O2 / Number of atoms: 69 / Formula weight: 457.607 / Formal charge: 0
Others

7a3j

Type: non-polymer / PDB classification: HETAIN / Three letter code: QXK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7A3J
History
Create componentAug 19, 2020
Initial releaseJun 30, 2021
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

CACTVS 3.385CCC(CC)(C=O)C(=O)Nc1cccc(CN2CCN(CC2)Cc3cccc4ccccc34)c1
OpenEye OEToolkits 2.0.7CCC(CC)(C=O)C(=O)Nc1cccc(c1)CN2CCN(CC2)Cc3cccc4c3cccc4

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SMILES CANONICAL

CACTVS 3.385CCC(CC)(C=O)C(=O)Nc1cccc(CN2CCN(CC2)Cc3cccc4ccccc34)c1
OpenEye OEToolkits 2.0.7CCC(CC)(C=O)C(=O)Nc1cccc(c1)CN2CCN(CC2)Cc3cccc4c3cccc4

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InChI

InChI 1.03InChI=1S/C29H35N3O2/c1-3-29(4-2,22-33)28(34)30-26-13-7-9-23(19-26)20-31-15-17-32(18-16-31)21-25-12-8-11-24-10-5-6-14-27(24)25/h5-14,19,22H,3-4,15-18,20-21H2,1-2H3,(H,30,34)

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InChIKey

InChI 1.03AGJXNYANCJMTSI-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7a3j:
Crystal structure of DPP8 in complex with a 4-oxo-b-lactam based inhibitor, A272

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