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- ChemComp-QGQ: 3,5-dimethyl-4-[(6-methylpyrimidin-4-yl)sulfanylmethyl]-1,2-oxazole -

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Basic information

EntryDatabase: PDB chemical components / ID: QGQ
NameName: 3,5-dimethyl-4-[(6-methylpyrimidin-4-yl)sulfanylmethyl]-1,2-oxazole

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Chemical information

Composition
Formula: C11H13N3OS / Number of atoms: 29 / Formula weight: 235.305 / Formal charge: 0
Others

6zel

Type: non-polymer / PDB classification: HETAIN / Three letter code: QGQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6ZEL
History
Create componentJun 16, 2020
Initial releaseJul 29, 2020
External linksUniChem / ChemSpider / ChEMBL / 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 3.385Cc1onc(C)c1CSc2cc(C)ncn2
OpenEye OEToolkits 2.0.7Cc1cc(ncn1)SCc2c(noc2C)C

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SMILES CANONICAL

CACTVS 3.385Cc1onc(C)c1CSc2cc(C)ncn2
OpenEye OEToolkits 2.0.7Cc1cc(ncn1)SCc2c(noc2C)C

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InChI

InChI 1.03InChI=1S/C11H13N3OS/c1-7-4-11(13-6-12-7)16-5-10-8(2)14-15-9(10)3/h4,6H,5H2,1-3H3

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InChIKey

InChI 1.03ROKHJFVYDKKVDA-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6zel:
CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX with compound F5

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