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- ChemComp-HO6: 5-[(4-methylphenyl)sulfanyl]-1,2,3-thiadiazole-4-carboxylic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: HO6
NameName: 5-[(4-methylphenyl)sulfanyl]-1,2,3-thiadiazole-4-carboxylic acid
Synonyms: 4-carboxy-5-[(4-chlorophenyl)sulfanyl]-1, 2, 3-thiadiazole

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Chemical information

Composition
Formula: C10H8N2O2S2 / Number of atoms: 24 / Formula weight: 252.313 / Formal charge: 0
Others

3sgz

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: HO6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3SGZ
History
Create componentJun 22, 2011
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / PubChem / 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=C(O)c2nnsc2Sc1ccc(cc1)C
CACTVS 3.370Cc1ccc(Sc2snnc2C(O)=O)cc1
OpenEye OEToolkits 1.7.2Cc1ccc(cc1)Sc2c(nns2)C(=O)O

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SMILES CANONICAL

CACTVS 3.370Cc1ccc(Sc2snnc2C(O)=O)cc1
OpenEye OEToolkits 1.7.2Cc1ccc(cc1)Sc2c(nns2)C(=O)O

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InChI

InChI 1.03InChI=1S/C10H8N2O2S2/c1-6-2-4-7(5-3-6)15-10-8(9(13)14)11-12-16-10/h2-5H,1H3,(H,13,14)

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InChIKey

InChI 1.03PNOGJHWZHLJICV-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-[(4-methylphenyl)sulfanyl]-1,2,3-thiadiazole-4-carboxylic acid
OpenEye OEToolkits 1.7.25-(4-methylphenyl)sulfanyl-1,2,3-thiadiazole-4-carboxylic acid

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PDB entries

Showing all 1 items

PDB-3sgz:
High resolution crystal structure of rat long chain hydroxy acid oxidase in complex with the inhibitor 4-carboxy-5-[(4-chiorophenyl)sulfanyl]-1, 2, 3-thiadiazole.

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