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- ChemComp-K4Y: 4-amino-N-(6-methoxypyrimidin-4-yl)benzene-1-sulfonamide -

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Basic information

EntryDatabase: PDB chemical components / ID: K4Y
NameName: 4-amino-N-(6-methoxypyrimidin-4-yl)benzene-1-sulfonamide

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Chemical information

Composition
Formula: C11H12N4O3S / Number of atoms: 31 / Formula weight: 280.303 / Formal charge: 0
Others

6mwk

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: K4Y / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6MWK
History
Create componentOct 30, 2018
Initial releaseNov 6, 2019
External linksUniChem / ChemSpider / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / HMDB / KEGG_Ligand / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01COc2ncnc(NS(c1ccc(cc1)N)(=O)=O)c2
CACTVS 3.385COc1cc(N[S](=O)(=O)c2ccc(N)cc2)ncn1
OpenEye OEToolkits 2.0.6COc1cc(ncn1)NS(=O)(=O)c2ccc(cc2)N

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SMILES CANONICAL

CACTVS 3.385COc1cc(N[S](=O)(=O)c2ccc(N)cc2)ncn1
OpenEye OEToolkits 2.0.6COc1cc(ncn1)NS(=O)(=O)c2ccc(cc2)N

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InChI

InChI 1.03InChI=1S/C11H12N4O3S/c1-18-11-6-10(13-7-14-11)15-19(16,17)9-4-2-8(12)3-5-9/h2-7H,12H2,1H3,(H,13,14,15)

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InChIKey

InChI 1.03WMPXPUYPYQKQCX-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-amino-N-(6-methoxypyrimidin-4-yl)benzene-1-sulfonamide
OpenEye OEToolkits 2.0.64-azanyl-~{N}-(6-methoxypyrimidin-4-yl)benzenesulfonamide

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PDB entries

Showing all 1 items

PDB-6mwk:
Crystal structure of 2C-methyl-D-erythritol 2,4-cyclodiphosphate synthase (IspF) Burkholderia pseudomallei in complex with ligand HGN-0883

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