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- ChemComp-08D: Sulfamethoxazole -

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Basic information

EntryDatabase: PDB chemical components / ID: 08D
NameName: Sulfamethoxazole
Synonyms: 4-amino-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide; SMX; SMZ
Commentantibiotic*YM

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Chemical information

Composition
Formula: C10H11N3O3S / Number of atoms: 28 / Formula weight: 253.278 / Formal charge: 0
Others

3tzf

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 08D / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3TZF
History
Create componentOct 13, 2011
Other modificationMar 5, 2012
Modify synonymsMay 26, 2020
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / DailyMed / DrugBank / GtoPharmacology / HMDB / KEGG_Ligand / NMRShiftDB / 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 12.01O=S(=O)(Nc1noc(c1)C)c2ccc(N)cc2
CACTVS 3.370Cc1onc(N[S](=O)(=O)c2ccc(N)cc2)c1
OpenEye OEToolkits 1.7.6Cc1cc(no1)NS(=O)(=O)c2ccc(cc2)N

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SMILES CANONICAL

CACTVS 3.370Cc1onc(N[S](=O)(=O)c2ccc(N)cc2)c1
OpenEye OEToolkits 1.7.6Cc1cc(no1)NS(=O)(=O)c2ccc(cc2)N

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InChI

InChI 1.03InChI=1S/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13)

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InChIKey

InChI 1.03JLKIGFTWXXRPMT-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-amino-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide
OpenEye OEToolkits 1.7.64-azanyl-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide

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PDB entries

Showing all 5 items

PDB-3tzf:
Crystal Structure of the Yersinia pestis Dihydropteroate Synthase with Sulfonamide Drug Complex.

PDB-6y08:
Mouse thymidylate synthase cocrystallized with dUMP and soaked in sulfamethoxazole

PDB-6ysx:
Thrombin in complex with 4-amino-N-(5-methylisoxazol-3-yl)benzenesulfonamide (j80)

PDB-8ak6:
Human Sirt6 in complex with ADP-ribose and fragment sulfamethoxazole

PDB-8opu:
Structure of Mycobacterium tuberculosis beta-oxidation trifunctional enzyme in complex with Sulfamethoxazole (Fragment-B-E1)

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