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- ChemComp-V9N: (3S)-N7,3-dimethyl-N5-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-3-p... -

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Basic information

EntryDatabase: PDB chemical components / ID: V9N
NameName: (3S)-N7,3-dimethyl-N5-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-3-phenyl-2H-1-benzofuran-5,7-dicarboxamide
Synonyms: rac-N5-((1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl)-N7,3-dimethyl-3-phenyl-2,3-dihydrobenzofuran-5,7-dicarboxamide

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Chemical information

Composition
Formula: C23H24N2O4 / Number of atoms: 53 / Formula weight: 392.448 / Formal charge: 0
Others

7oe9

Type: non-polymer / PDB classification: HETAIN / Three letter code: V9N / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7OE9
History
Create componentMay 2, 2021
Initial releaseJul 28, 2021
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 3.385CNC(=O)c1cc(cc2c1OC[C]2(C)c3ccccc3)C(=O)NC4[CH]5COC[CH]45
OpenEye OEToolkits 2.0.7CC1(COc2c1cc(cc2C(=O)NC)C(=O)NC3C4C3COC4)c5ccccc5

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SMILES CANONICAL

CACTVS 3.385CNC(=O)c1cc(cc2c1OC[C@@]2(C)c3ccccc3)C(=O)NC4[C@@H]5COC[C@H]45
OpenEye OEToolkits 2.0.7C[C@]1(COc2c1cc(cc2C(=O)NC)C(=O)NC3[C@H]4[C@@H]3COC4)c5ccccc5

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InChI

InChI 1.03InChI=1S/C23H24N2O4/c1-23(14-6-4-3-5-7-14)12-29-20-15(22(27)24-2)8-13(9-18(20)23)21(26)25-19-16-10-28-11-17(16)19/h3-9,16-17,19H,10-12H2,1-2H3,(H,24,27)(H,25,26)/t16-,17+,19+,23-/m0/s1

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InChIKey

InChI 1.03RDGLEZJKVBSRJX-MUCNXURCSA-N

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PDB entries

Showing all 1 items

PDB-7oe9:
C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH rac-N5-((1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl)-N7,3-dimethyl-3-phenyl-2,3-dihydrobenzofuran-5,7-dicarboxamide

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