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

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Basic information

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

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Chemical information

Composition
Formula: C19H19NO4S / Number of atoms: 44 / Formula weight: 357.423 / Formal charge: 0
Others

6zdv

Type: non-polymer / PDB classification: HETAIN / Three letter code: QGW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6ZDV
History
Create componentJun 16, 2020
Initial releaseSep 16, 2020
External linksUniChem / ChemSpider / 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(=C(C)Oc2cc1OC(C)=O)c3scc(C)n3
OpenEye OEToolkits 2.0.7CCCc1cc2c(cc1OC(=O)C)OC(=C(C2=O)c3nc(cs3)C)C

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SMILES CANONICAL

CACTVS 3.385CCCc1cc2C(=O)C(=C(C)Oc2cc1OC(C)=O)c3scc(C)n3
OpenEye OEToolkits 2.0.7CCCc1cc2c(cc1OC(=O)C)OC(=C(C2=O)c3nc(cs3)C)C

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InChI

InChI 1.03InChI=1S/C19H19NO4S/c1-5-6-13-7-14-16(8-15(13)24-12(4)21)23-11(3)17(18(14)22)19-20-10(2)9-25-19/h7-9H,5-6H2,1-4H3

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InChIKey

InChI 1.03NVGMNXGIQPMJSN-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6zdv:
Crystal structure of stabilized A2A adenosine receptor A2AR-StaR2-bRIL in complex with Chromone 5d

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