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- ChemComp-7N3: 2-[2-[(4-oxidanylidene-3~{H}-quinazolin-2-yl)sulfanyl]ethanoylami... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7N3
NameName: 2-[2-[(4-oxidanylidene-3~{H}-quinazolin-2-yl)sulfanyl]ethanoylamino]thiophene-3-carboxamide

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Chemical information

Composition
Formula: C15H12N4O3S2 / Number of atoms: 36 / Formula weight: 360.411 / Formal charge: 0
Others

5wqj

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 7N3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5WQJ
History
Create componentDec 1, 2016
Initial releaseSep 6, 2017
External linksUniChem / ChemSpider / Nikkaji / 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 3.385NC(=O)c1ccsc1NC(=O)CSC2=Nc3ccccc3C(=O)N2
OpenEye OEToolkits 2.0.6c1ccc2c(c1)C(=O)NC(=N2)SCC(=O)Nc3c(ccs3)C(=O)N

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SMILES CANONICAL

CACTVS 3.385NC(=O)c1ccsc1NC(=O)CSC2=Nc3ccccc3C(=O)N2
OpenEye OEToolkits 2.0.6c1ccc2c(c1)C(=O)NC(=N2)SCC(=O)Nc3c(ccs3)C(=O)N

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InChI

InChI 1.03InChI=1S/C15H12N4O3S2/c16-12(21)9-5-6-23-14(9)18-11(20)7-24-15-17-10-4-2-1-3-8(10)13(22)19-15/h1-6H,7H2,(H2,16,21)(H,18,20)(H,17,19,22)

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InChIKey

InChI 1.03ZSLPDQIUTTUTDY-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.62-[2-[(4-oxidanylidene-3~{H}-quinazolin-2-yl)sulfanyl]ethanoylamino]thiophene-3-carboxamide

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PDB entries

Showing all 1 items

PDB-5wqj:
Crystal structure of 3-Mercaptopyruvate Sulfurtransferase(3MST) in complex with compound1

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