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- ChemComp-QOG: 5-{[(propan-2-yl)carbamoyl]amino}-1,3,4-thiadiazole-2-sulfonamide -

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Basic information

EntryDatabase: PDB chemical components / ID: QOG
NameName: 5-{[(propan-2-yl)carbamoyl]amino}-1,3,4-thiadiazole-2-sulfonamide

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Chemical information

Composition
Formula: C6H11N5O3S2 / Number of atoms: 27 / Formula weight: 265.313 / Formal charge: 0
Others

6v3m

Type: non-polymer / PDB classification: HETAIN / Three letter code: QOG / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6V3M
History
Create componentDec 2, 2019
Initial releaseDec 9, 2020
External linksUniChem / ChemSpider / 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

ACDLabs 12.01C(C)(C)NC(=O)Nc1sc(S(N)(=O)=O)nn1
CACTVS 3.385CC(C)NC(=O)Nc1sc(nn1)[S](N)(=O)=O
OpenEye OEToolkits 2.0.7CC(C)NC(=O)Nc1nnc(s1)S(=O)(=O)N

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SMILES CANONICAL

CACTVS 3.385CC(C)NC(=O)Nc1sc(nn1)[S](N)(=O)=O
OpenEye OEToolkits 2.0.7CC(C)NC(=O)Nc1nnc(s1)S(=O)(=O)N

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InChI

InChI 1.03InChI=1S/C6H11N5O3S2/c1-3(2)8-4(12)9-5-10-11-6(15-5)16(7,13)14/h3H,1-2H3,(H2,7,13,14)(H2,8,9,10,12)

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InChIKey

InChI 1.03YLZWSQAIKQWBTO-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-{[(propan-2-yl)carbamoyl]amino}-1,3,4-thiadiazole-2-sulfonamide
OpenEye OEToolkits 2.0.71-propan-2-yl-3-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)urea

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PDB entries

Showing all 1 items

PDB-6v3m:
Crystal structure of 2C-methyl-D-erythritol 2,4-cyclodiphosphate synthase (IspF) Burkholderia pseudomallei in compomplex with ligand HGN-0961 (BSI110840)

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