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- ChemComp-WA1: 1-phenyl-3-(1,2,3-thiadiazol-5-yl)urea -

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Basic information

EntryDatabase: PDB chemical components / ID: WA1
NameName: 1-phenyl-3-(1,2,3-thiadiazol-5-yl)urea / Synonyms: THIDIAZURON

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Chemical information

Composition
Formula: C9H8N4OS / Number of atoms: 23 / Formula weight: 220.251 / Formal charge: 0
Others

3t4t

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: WA1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3T4T
History
Create componentJul 29, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / 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 12.01O=C(Nc1ccccc1)Nc2snnc2
CACTVS 3.370O=C(Nc1snnc1)Nc2ccccc2
OpenEye OEToolkits 1.7.2c1ccc(cc1)NC(=O)Nc2cnns2

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SMILES CANONICAL

CACTVS 3.370O=C(Nc1snnc1)Nc2ccccc2
OpenEye OEToolkits 1.7.2c1ccc(cc1)NC(=O)Nc2cnns2

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InChI

InChI 1.03InChI=1S/C9H8N4OS/c14-9(12-8-6-10-13-15-8)11-7-4-2-1-3-5-7/h1-6H,(H2,11,12,14)

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InChIKey

InChI 1.03HFCYZXMHUIHAQI-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-phenyl-3-(1,2,3-thiadiazol-5-yl)urea
OpenEye OEToolkits 1.7.21-phenyl-3-(1,2,3-thiadiazol-5-yl)urea

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PDB entries

Showing all 1 items

PDB-3t4t:
Arabidopsis histidine kinase 4 sensor domain in complex with thiadiazuron

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