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- ChemComp-KBO: 2-ethyl-2-methanoyl-~{N}-[3-[[4-(quinolin-8-ylmethyl)piperazin-1-... -

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Basic information

EntryDatabase: PDB chemical components / ID: KBO
NameName: 2-ethyl-2-methanoyl-~{N}-[3-[[4-(quinolin-8-ylmethyl)piperazin-1-yl]methyl]phenyl]butanamide

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Chemical information

Composition
Formula: C28H34N4O2 / Number of atoms: 68 / Formula weight: 458.595 / Formal charge: 0
Others

7zxs

Type: non-polymer / PDB classification: HETAIN / Three letter code: KBO / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7ZXS
History
Create componentMay 23, 2022
Modify descriptorAug 22, 2022
Initial releaseSep 28, 2022
External linksUniChem / ChemSpider / PubChem / 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)Cc3cccc4cccnc34)c1
OpenEye OEToolkits 2.0.7CCC(CC)(C=O)C(=O)Nc1cccc(c1)CN2CCN(CC2)Cc3cccc4c3nccc4

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SMILES CANONICAL

CACTVS 3.385CCC(CC)(C=O)C(=O)Nc1cccc(CN2CCN(CC2)Cc3cccc4cccnc34)c1
OpenEye OEToolkits 2.0.7CCC(CC)(C=O)C(=O)Nc1cccc(c1)CN2CCN(CC2)Cc3cccc4c3nccc4

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InChI

InChI 1.06InChI=1S/C28H34N4O2/c1-3-28(4-2,21-33)27(34)30-25-12-5-8-22(18-25)19-31-14-16-32(17-15-31)20-24-10-6-9-23-11-7-13-29-26(23)24/h5-13,18,21H,3-4,14-17,19-20H2,1-2H3,(H,30,34)

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InChIKey

InChI 1.06HUVCJXYEGHNBRX-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7zxs:
Crystal structure of DPP9 in complex with a 4-oxo-b-lactam based inhibitor, A295

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