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- ChemComp-41N: 1-{4-[4-(1,3-benzodioxol-5-ylcarbonyl)piperazin-1-yl]phenyl}ethanone -

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Basic information

EntryDatabase: PDB chemical components / ID: 41N
NameName: 1-{4-[4-(1,3-benzodioxol-5-ylcarbonyl)piperazin-1-yl]phenyl}ethanone

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Chemical information

Composition
Formula: C20H20N2O4 / Number of atoms: 46 / Formula weight: 352.384 / Formal charge: 0
Others

4xjp

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 41N / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4XJP
History
Create componentJan 13, 2015
Initial releaseJan 20, 2016
External linksUniChem / ChemSpider / ChEMBL / PubChem / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01O=C(c1ccc(cc1)N4CCN(C(=O)c2ccc3OCOc3c2)CC4)C
CACTVS 3.385CC(=O)c1ccc(cc1)N2CCN(CC2)C(=O)c3ccc4OCOc4c3
OpenEye OEToolkits 1.9.2CC(=O)c1ccc(cc1)N2CCN(CC2)C(=O)c3ccc4c(c3)OCO4

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SMILES CANONICAL

CACTVS 3.385CC(=O)c1ccc(cc1)N2CCN(CC2)C(=O)c3ccc4OCOc4c3
OpenEye OEToolkits 1.9.2CC(=O)c1ccc(cc1)N2CCN(CC2)C(=O)c3ccc4c(c3)OCO4

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InChI

InChI 1.03InChI=1S/C20H20N2O4/c1-14(23)15-2-5-17(6-3-15)21-8-10-22(11-9-21)20(24)16-4-7-18-19(12-16)26-13-25-18/h2-7,12H,8-11,13H2,1H3

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InChIKey

InChI 1.03DMJGPASMZSNEAZ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-{4-[4-(1,3-benzodioxol-5-ylcarbonyl)piperazin-1-yl]phenyl}ethanone
OpenEye OEToolkits 1.9.21-[4-[4-(1,3-benzodioxol-5-ylcarbonyl)piperazin-1-yl]phenyl]ethanone

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PDB entries

Showing all 1 items

PDB-4xjp:
Crystal structure of 7,8-diaminopelargonic acid synthase (BioA) from Mycobacterium tuberculosis, complexed with an inhibitor optimized from HTS lead

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