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- ChemComp-ODR: (1R)-1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-ethoxyphenyl]ethanol -

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Basic information

EntryDatabase: PDB chemical components / ID: ODR
NameName: (1R)-1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-ethoxyphenyl]ethanol

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Chemical information

Composition
Formula: C15H19NO3 / Number of atoms: 38 / Formula weight: 261.316 / Formal charge: 0
Others

3svg

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: ODR / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3SVG
History
Create componentJul 13, 2011
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01n2oc(c(c1cc(OCC)cc(c1)C(O)C)c2C)C
CACTVS 3.370CCOc1cc(cc(c1)c2c(C)onc2C)[CH](C)O
OpenEye OEToolkits 1.7.2CCOc1cc(cc(c1)C(C)O)c2c(noc2C)C

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SMILES CANONICAL

CACTVS 3.370CCOc1cc(cc(c1)c2c(C)onc2C)[C@@H](C)O
OpenEye OEToolkits 1.7.2CCOc1cc(cc(c1)[C@@H](C)O)c2c(noc2C)C

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InChI

InChI 1.03InChI=1S/C15H19NO3/c1-5-18-14-7-12(10(3)17)6-13(8-14)15-9(2)16-19-11(15)4/h6-8,10,17H,5H2,1-4H3/t10-/m1/s1

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InChIKey

InChI 1.03AONNGYBECNOVTK-SNVBAGLBSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1R)-1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-ethoxyphenyl]ethanol
OpenEye OEToolkits 1.7.2(1R)-1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-ethoxy-phenyl]ethanol

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PDB entries

Showing all 1 items

PDB-3svg:
Crystal Structure of the first bromodomain of human BRD4 in complex with a 3,5-dimethylisoxazol ligand

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