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- ChemComp-A6Q: N-(3,4-dihydroxybenzylidene)-thiosemicarbazone -

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Basic information

EntryDatabase: PDB chemical components / ID: A6Q
NameName: N-(3,4-dihydroxybenzylidene)-thiosemicarbazone
Synonyms: 1-[(E)-[3,4-bis(oxidanyl)phenyl]methylideneamino]-3-ethyl-thiourea

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Chemical information

Composition
Formula: C10H13N3O2S / Number of atoms: 29 / Formula weight: 239.294 / Formal charge: 0
Others

7qci

Type: non-polymer / PDB classification: HETAIN / Three letter code: A6Q / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7QCI
History
Create componentNov 24, 2021
Modify nameJan 12, 2022
Initial releaseMar 16, 2022
Modify descriptorAug 22, 2022
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

CACTVS 3.385CCNC(=S)NN=Cc1ccc(O)c(O)c1
OpenEye OEToolkits 2.0.7CCNC(=S)NN=Cc1ccc(c(c1)O)O

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SMILES CANONICAL

CACTVS 3.385CCNC(=S)N/N=C/c1ccc(O)c(O)c1
OpenEye OEToolkits 2.0.7CCNC(=S)N/N=C/c1ccc(c(c1)O)O

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InChI

InChI 1.06InChI=1S/C10H13N3O2S/c1-2-11-10(16)13-12-6-7-3-4-8(14)9(15)5-7/h3-6,14-15H,2H2,1H3,(H2,11,13,16)/b12-6+

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InChIKey

InChI 1.06WJWMULSSSFEIJZ-WUXMJOGZSA-N

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PDB entries

Showing all 1 items

PDB-7qci:
Structure of SARS-CoV-2 Papain-like Protease bound to N-(3,4-dihydroxybenzylidene)-thiosemicarbazone

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