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- ChemComp-QGE: [3-(4-methyl-1,3-thiazol-2-yl)-4-oxidanylidene-6-propyl-chromen-7... -

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Basic information

EntryDatabase: PDB chemical components / ID: QGE
NameName: [3-(4-methyl-1,3-thiazol-2-yl)-4-oxidanylidene-6-propyl-chromen-7-yl] ethanoate

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Chemical information

Composition
Formula: C18H17NO4S / Number of atoms: 41 / Formula weight: 343.397 / Formal charge: 0
Others

6zdr

Type: non-polymer / PDB classification: HETAIN / Three letter code: QGE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6ZDR
History
Create componentJun 16, 2020
Initial releaseSep 16, 2020
External linksUniChem / ChemSpider / BindingDB / Nikkaji / PubChem / PubChem_TPharma / 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 3.385CCCc1cc2C(=O)C(=COc2cc1OC(C)=O)c3scc(C)n3
OpenEye OEToolkits 2.0.7CCCc1cc2c(cc1OC(=O)C)OC=C(C2=O)c3nc(cs3)C

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SMILES CANONICAL

CACTVS 3.385CCCc1cc2C(=O)C(=COc2cc1OC(C)=O)c3scc(C)n3
OpenEye OEToolkits 2.0.7CCCc1cc2c(cc1OC(=O)C)OC=C(C2=O)c3nc(cs3)C

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InChI

InChI 1.03InChI=1S/C18H17NO4S/c1-4-5-12-6-13-16(7-15(12)23-11(3)20)22-8-14(17(13)21)18-19-10(2)9-24-18/h6-9H,4-5H2,1-3H3

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InChIKey

InChI 1.03FVMKJEVPLWCLMC-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6zdr:
Crystal structure of stabilized A2A adenosine receptor A2AR-StaR2-bRIL in complex with Chromone 4d

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