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- ChemComp-KUE: ~{N}-[5-(azocan-1-ylsulfonyl)-2-methoxy-phenyl]-2-(4-oxidanyliden... -

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Basic information

EntryDatabase: PDB chemical components / ID: KUE
NameName: ~{N}-[5-(azocan-1-ylsulfonyl)-2-methoxy-phenyl]-2-(4-oxidanylidene-3~{H}-phthalazin-1-yl)ethanamide

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Chemical information

Composition
Formula: C24H28N4O5S / Number of atoms: 62 / Formula weight: 484.568 / Formal charge: 0
Others

6s43

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: KUE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6S43
History
Create componentJun 26, 2019
Initial releaseSep 25, 2019
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 3.385COc1ccc(cc1NC(=O)CC2=NNC(=O)c3ccccc23)[S](=O)(=O)N4CCCCCCC4
OpenEye OEToolkits 2.0.7COc1ccc(cc1NC(=O)CC2=NNC(=O)c3c2cccc3)S(=O)(=O)N4CCCCCCC4

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SMILES CANONICAL

CACTVS 3.385COc1ccc(cc1NC(=O)CC2=NNC(=O)c3ccccc23)[S](=O)(=O)N4CCCCCCC4
OpenEye OEToolkits 2.0.7COc1ccc(cc1NC(=O)CC2=NNC(=O)c3c2cccc3)S(=O)(=O)N4CCCCCCC4

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InChI

InChI 1.03InChI=1S/C24H28N4O5S/c1-33-22-12-11-17(34(31,32)28-13-7-3-2-4-8-14-28)15-21(22)25-23(29)16-20-18-9-5-6-10-19(18)24(30)27-26-20/h5-6,9-12,15H,2-4,7-8,13-14,16H2,1H3,(H,25,29)(H,27,30)

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InChIKey

InChI 1.03ZQSQGRGBMUBDMZ-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6s43:
Fumarate hydratase of Mycobacterium tuberculosis in complex with formate and allosteric modulator N-(5-(Azocan-1-ylsulfonyl)-2-methoxyphenyl)-2-(4-oxo-3,4-dihydrophthalazin-1-yl)acetamide

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