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- ChemComp-A9P: 3,5 DIMETHYL-4-PHENYL-1,2-OXAZOLE -

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Basic information

EntryDatabase: PDB chemical components / ID: A9P
NameName: 3,5 dimethyl-4-phenyl-1,2-oxazole

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Chemical information

Composition
Formula: C11H11NO / Number of atoms: 24 / Formula weight: 173.211 / Formal charge: 0
Others

4a9p
PDB Unreleased entry

Type: non-polymer / PDB classification: HETAIN / Three letter code: A9P / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4A9P
History
Create componentNov 26, 2011
Modify nameMar 3, 2012
Modify formulaMar 3, 2012
Modify model coordinates codeMar 3, 2012
Other modificationMar 3, 2012
Modify descriptorSep 5, 2014
External linksUniChem / ChemSpider / BindingDB / CompTox / NMRShiftDB / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / 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

ACDLabs 12.01n2oc(c(c1ccccc1)c2C)C
CACTVS 3.385Cc1onc(C)c1c2ccccc2
OpenEye OEToolkits 1.9.2Cc1c(c(on1)C)c2ccccc2

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SMILES CANONICAL

CACTVS 3.385Cc1onc(C)c1c2ccccc2
OpenEye OEToolkits 1.9.2Cc1c(c(on1)C)c2ccccc2

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InChI

InChI 1.03InChI=1S/C11H11NO/c1-8-11(9(2)13-12-8)10-6-4-3-5-7-10/h3-7H,1-2H3

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InChIKey

InChI 1.03BHAXDAUULXCVEK-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013,5-dimethyl-4-phenyl-1,2-oxazole
OpenEye OEToolkits 1.9.23,5-dimethyl-4-phenyl-1,2-oxazole

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PDB entries

Showing all 1 items

PDB-4alh:
N-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH 3,5 dimethyl-4-phenyl-1,2- oxazole

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