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- ChemComp-KYZ: ~{N}-[2-methoxy-5-(methylsulfamoyl)phenyl]-2-(4-oxidanylidene-3~{... -

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Basic information

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

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Chemical information

Composition
Formula: C18H18N4O5S / Number of atoms: 46 / Formula weight: 402.424 / Formal charge: 0
Others

6s7k

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: KYZ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6S7K
History
Create componentJul 5, 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 3.385CN[S](=O)(=O)c1ccc(OC)c(NC(=O)CC2=NNC(=O)c3ccccc23)c1
OpenEye OEToolkits 2.0.7CNS(=O)(=O)c1ccc(c(c1)NC(=O)CC2=NNC(=O)c3c2cccc3)OC

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SMILES CANONICAL

CACTVS 3.385CN[S](=O)(=O)c1ccc(OC)c(NC(=O)CC2=NNC(=O)c3ccccc23)c1
OpenEye OEToolkits 2.0.7CNS(=O)(=O)c1ccc(c(c1)NC(=O)CC2=NNC(=O)c3c2cccc3)OC

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InChI

InChI 1.03InChI=1S/C18H18N4O5S/c1-19-28(25,26)11-7-8-16(27-2)15(9-11)20-17(23)10-14-12-5-3-4-6-13(12)18(24)22-21-14/h3-9,19H,10H2,1-2H3,(H,20,23)(H,22,24)

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InChIKey

InChI 1.03GSAOPHWPZFNUCK-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6s7k:
Fumarate hydratase of Mycobacterium tuberculosis in complex with formate and allosteric modulator N-(2-Methoxy-5-(N-methylsulfamoyl)phenyl)-2-(4-oxo-3,4-dihydrophthalazin-1-yl)acetamide

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