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- ChemComp-V3B: 4-(4-methanoylphenyl)carbonyl-~{N},~{N}-dimethyl-piperazine-1-car... -

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Basic information

EntryDatabase: PDB chemical components / ID: V3B
NameName: 4-(4-methanoylphenyl)carbonyl-~{N},~{N}-dimethyl-piperazine-1-carboxamide

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Chemical information

Composition
Formula: C15H19N3O3 / Number of atoms: 40 / Formula weight: 289.33 / Formal charge: 0
Others

7o5g

Type: non-polymer / PDB classification: HETAIN / Three letter code: V3B / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7O5G
History
Create componentApr 8, 2021
Initial releaseJun 9, 2021
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385CN(C)C(=O)N1CCN(CC1)C(=O)c2ccc(C=O)cc2
OpenEye OEToolkits 2.0.7CN(C)C(=O)N1CCN(CC1)C(=O)c2ccc(cc2)C=O

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SMILES CANONICAL

CACTVS 3.385CN(C)C(=O)N1CCN(CC1)C(=O)c2ccc(C=O)cc2
OpenEye OEToolkits 2.0.7CN(C)C(=O)N1CCN(CC1)C(=O)c2ccc(cc2)C=O

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InChI

InChI 1.03InChI=1S/C15H19N3O3/c1-16(2)15(21)18-9-7-17(8-10-18)14(20)13-5-3-12(11-19)4-6-13/h3-6,11H,7-10H2,1-2H3

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InChIKey

InChI 1.03YLCTXUGWTWGVFY-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7o5g:
14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-164

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