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

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Basic information

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

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Chemical information

Composition
Formula: C23H26N4O5S / Number of atoms: 59 / Formula weight: 470.541 / Formal charge: 0
Others

5f91

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5WJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5F91
History
Create componentDec 15, 2015
Initial releaseJun 22, 2016
External linksUniChem / ChemSpider / 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)N4CCCCCC4
OpenEye OEToolkits 2.0.4COc1ccc(cc1NC(=O)CC2=NNC(=O)c3c2cccc3)S(=O)(=O)N4CCCCCC4

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SMILES CANONICAL

CACTVS 3.385COc1ccc(cc1NC(=O)CC2=NNC(=O)c3ccccc23)[S](=O)(=O)N4CCCCCC4
OpenEye OEToolkits 2.0.4COc1ccc(cc1NC(=O)CC2=NNC(=O)c3c2cccc3)S(=O)(=O)N4CCCCCC4

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InChI

InChI 1.03InChI=1S/C23H26N4O5S/c1-32-21-11-10-16(33(30,31)27-12-6-2-3-7-13-27)14-20(21)24-22(28)15-19-17-8-4-5-9-18(17)23(29)26-25-19/h4-5,8-11,14H,2-3,6-7,12-13,15H2,1H3,(H,24,28)(H,26,29)

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InChIKey

InChI 1.03VAOCQWVGHHYUHT-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.4~{N}-[5-(azepan-1-ylsulfonyl)-2-methoxy-phenyl]-2-(4-oxidanylidene-3~{H}-phthalazin-1-yl)ethanamide

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PDB entries

Showing all 1 items

PDB-5f91:
Fumarate hydratase of Mycobacterium tuberculosis in complex with formate and allosteric modulator (N-(5-(azepan-1-ylsulfonyl)-2-methoxyphenyl)-2-(4-oxo-3,4-dihydrophthalazin-1-yl)acetamide)

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