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- ChemComp-L5K: ~{N}-[3-[(7-nitrodibenzofuran-2-yl)sulfonylamino]phenyl]-1-oxidan... -

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Basic information

EntryDatabase: PDB chemical components / ID: L5K
NameName: ~{N}-[3-[(7-nitrodibenzofuran-2-yl)sulfonylamino]phenyl]-1-oxidanyl-cyclopropane-1-carboxamide

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Chemical information

Composition
Formula: C22H17N3O7S / Number of atoms: 50 / Formula weight: 467.451 / Formal charge: 0
Others

6sbv

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: L5K / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6SBV
History
Create componentJul 22, 2019
Initial releaseJun 10, 2020
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 3.385OC1(CC1)C(=O)Nc2cccc(N[S](=O)(=O)c3ccc4oc5cc(ccc5c4c3)[N+]([O-])=O)c2
OpenEye OEToolkits 2.0.7c1cc(cc(c1)NS(=O)(=O)c2ccc3c(c2)c4ccc(cc4o3)[N+](=O)[O-])NC(=O)C5(CC5)O

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SMILES CANONICAL

CACTVS 3.385OC1(CC1)C(=O)Nc2cccc(N[S](=O)(=O)c3ccc4oc5cc(ccc5c4c3)[N+]([O-])=O)c2
OpenEye OEToolkits 2.0.7c1cc(cc(c1)NS(=O)(=O)c2ccc3c(c2)c4ccc(cc4o3)[N+](=O)[O-])NC(=O)C5(CC5)O

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InChI

InChI 1.03InChI=1S/C22H17N3O7S/c26-21(22(27)8-9-22)23-13-2-1-3-14(10-13)24-33(30,31)16-5-7-19-18(12-16)17-6-4-15(25(28)29)11-20(17)32-19/h1-7,10-12,24,27H,8-9H2,(H,23,26)

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InChIKey

InChI 1.03FIPNFNFASWRACL-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6sbv:
X-ray Structure of Human LDH-A with an Allosteric Inhibitor (Compound 7)

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