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- ChemComp-8V5: 5-(2-morpholin-4-ylcarbonyl-1,3-oxazol-5-yl)thiophene-2-sulfonamide -

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Basic information

EntryDatabase: PDB chemical components / ID: 8V5
NameName: 5-(2-morpholin-4-ylcarbonyl-1,3-oxazol-5-yl)thiophene-2-sulfonamide

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Chemical information

Composition
Formula: C12H13N3O5S2 / Number of atoms: 35 / Formula weight: 343.379 / Formal charge: 0
Others

5nee

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8V5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5NEE
History
Create componentMar 10, 2017
Initial releaseDec 6, 2017
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 3.385N[S](=O)(=O)c1sc(cc1)c2oc(nc2)C(=O)N3CCOCC3
OpenEye OEToolkits 2.0.6c1cc(sc1c2cnc(o2)C(=O)N3CCOCC3)S(=O)(=O)N

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SMILES CANONICAL

CACTVS 3.385N[S](=O)(=O)c1sc(cc1)c2oc(nc2)C(=O)N3CCOCC3
OpenEye OEToolkits 2.0.6c1cc(sc1c2cnc(o2)C(=O)N3CCOCC3)S(=O)(=O)N

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InChI

InChI 1.03InChI=1S/C12H13N3O5S2/c13-22(17,18)10-2-1-9(21-10)8-7-14-11(20-8)12(16)15-3-5-19-6-4-15/h1-2,7H,3-6H2,(H2,13,17,18)

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InChIKey

InChI 1.03SEWMPRFPDFLTDN-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.65-(2-morpholin-4-ylcarbonyl-1,3-oxazol-5-yl)thiophene-2-sulfonamide

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PDB entries

Showing all 1 items

PDB-5nee:
Crystal structure of human carbonic anhydrase II in complex with the inhibitor 5-[2-(morpholine-4-carbonyl)1,3-oxazol-5-yl)]thiophene-2-sulfonammide

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