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- ChemComp-ZQC: 4-methylsulfanyl-~{N}-(4-pyridin-2-yl-1,3-thiazol-2-yl)benzamide -

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Basic information

EntryDatabase: PDB chemical components / ID: ZQC
NameName: 4-methylsulfanyl-~{N}-(4-pyridin-2-yl-1,3-thiazol-2-yl)benzamide

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Chemical information

Composition
Formula: C16H13N3OS2 / Number of atoms: 35 / Formula weight: 327.424 / Formal charge: 0
Others

5myt

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: ZQC / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5MYT
History
Create componentJan 28, 2017
Initial releaseOct 25, 2017
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

CACTVS 3.385CSc1ccc(cc1)C(=O)Nc2scc(n2)c3ccccn3
OpenEye OEToolkits 2.0.6CSc1ccc(cc1)C(=O)Nc2nc(cs2)c3ccccn3

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SMILES CANONICAL

CACTVS 3.385CSc1ccc(cc1)C(=O)Nc2scc(n2)c3ccccn3
OpenEye OEToolkits 2.0.6CSc1ccc(cc1)C(=O)Nc2nc(cs2)c3ccccn3

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InChI

InChI 1.03InChI=1S/C16H13N3OS2/c1-21-12-7-5-11(6-8-12)15(20)19-16-18-14(10-22-16)13-4-2-3-9-17-13/h2-10H,1H3,(H,18,19,20)

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InChIKey

InChI 1.03NZGXQIAKLVEMPP-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.64-methylsulfanyl-~{N}-(4-pyridin-2-yl-1,3-thiazol-2-yl)benzamide

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PDB entries

Showing all 1 items

PDB-5myt:
Structure of Transcriptional Regulatory Repressor Protein - EthR from Mycobacterium Tuberculosis in complex with compound GSK921295A at 1.61A resolution

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