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- ChemComp-6SR: 5-[4-(1,3-benzodioxol-5-ylcarbonyl)piperazin-1-yl]-2,3-dihydroind... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6SR
NameName: 5-[4-(1,3-benzodioxol-5-ylcarbonyl)piperazin-1-yl]-2,3-dihydroinden-1-one

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Chemical information

Composition
Formula: C21H20N2O4 / Number of atoms: 47 / Formula weight: 364.395 / Formal charge: 0
Others

5kgs

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6SR / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5KGS
History
Create componentJun 15, 2016
Initial releaseJun 14, 2017
External linksUniChem / ChemSpider / ChEMBL / 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 3.385O=C1CCc2cc(ccc12)N3CCN(CC3)C(=O)c4ccc5OCOc5c4
OpenEye OEToolkits 2.0.5c1cc2c(cc1C(=O)N3CCN(CC3)c4ccc5c(c4)CCC5=O)OCO2

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SMILES CANONICAL

CACTVS 3.385O=C1CCc2cc(ccc12)N3CCN(CC3)C(=O)c4ccc5OCOc5c4
OpenEye OEToolkits 2.0.5c1cc2c(cc1C(=O)N3CCN(CC3)c4ccc5c(c4)CCC5=O)OCO2

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InChI

InChI 1.03InChI=1S/C21H20N2O4/c24-18-5-1-14-11-16(3-4-17(14)18)22-7-9-23(10-8-22)21(25)15-2-6-19-20(12-15)27-13-26-19/h2-4,6,11-12H,1,5,7-10,13H2

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InChIKey

InChI 1.03JAFWBQRYWNPFPG-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.55-[4-(1,3-benzodioxol-5-ylcarbonyl)piperazin-1-yl]-2,3-dihydroinden-1-one

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PDB entries

Showing all 1 items

PDB-5kgs:
Crystal structure of 7,8-diaminopelargonic acid synthase (BioA) from Mycobacterium tuberculosis, complexed with an inhibitor optimized from HTS lead: 5-[4-(1,3-benzodioxol-5-ylcarbonyl)piperazin-1-yl]-2,3-dihydroinden-1-one

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