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- ChemComp-MQ2: ~{N}-[3-[[4-[(4-bromophenyl)methyl]piperazin-1-yl]methyl]phenyl]-... -

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Basic information

EntryDatabase: PDB chemical components / ID: MQ2
NameName: ~{N}-[3-[[4-[(4-bromophenyl)methyl]piperazin-1-yl]methyl]phenyl]-2-ethyl-2-methanoyl-butanamide

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Chemical information

Composition
Formula: C25H32BrN3O2 / Number of atoms: 63 / Formula weight: 486.444 / Formal charge: 0
Others

6t6t
PDB Unreleased entry

Type: non-polymer / PDB classification: HETAIN / Three letter code: MQ2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6T6T
History
Create componentOct 19, 2019
Initial releaseJul 14, 2021
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)Cc3ccc(Br)cc3)c1
OpenEye OEToolkits 2.0.7CCC(CC)(C=O)C(=O)Nc1cccc(c1)CN2CCN(CC2)Cc3ccc(cc3)Br

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SMILES CANONICAL

CACTVS 3.385CCC(CC)(C=O)C(=O)Nc1cccc(CN2CCN(CC2)Cc3ccc(Br)cc3)c1
OpenEye OEToolkits 2.0.7CCC(CC)(C=O)C(=O)Nc1cccc(c1)CN2CCN(CC2)Cc3ccc(cc3)Br

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InChI

InChI 1.03InChI=1S/C25H32BrN3O2/c1-3-25(4-2,19-30)24(31)27-23-7-5-6-21(16-23)18-29-14-12-28(13-15-29)17-20-8-10-22(26)11-9-20/h5-11,16,19H,3-4,12-15,17-18H2,1-2H3,(H,27,31)

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InChIKey

InChI 1.03LULPAFAMHVUJQY-UHFFFAOYSA-N

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PDB entries

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PDB-7oz7:
Crystal structure of DPP8 in complex with a 4-oxo-b-lactam based inhibitor, L84

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