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- ChemComp-082: (5R)-5-(3-{[3-(6-methoxy-1,2-benzoxazol-3-yl)-2-oxo-2,3-dihydro-1... -

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Basic information

EntryDatabase: PDB chemical components / ID: 082
NameName: (5R)-5-(3-{[3-(6-methoxy-1,2-benzoxazol-3-yl)-2-oxo-2,3-dihydro-1H-benzimidazol-1-yl]methyl}phenyl)-5-methyl-1,3-oxazolidine-2,4-dione

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Chemical information

Composition
Formula: C26H20N4O6 / Number of atoms: 56 / Formula weight: 484.46 / Formal charge: 0
Others

3ty0

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 82 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3TY0
History
Create componentOct 10, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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 12.01O=C1NC(=O)OC1(c2cccc(c2)CN6c3ccccc3N(c5noc4cc(OC)ccc45)C6=O)C
CACTVS 3.370COc1ccc2c(onc2N3C(=O)N(Cc4cccc(c4)[C]5(C)OC(=O)NC5=O)c6ccccc36)c1
OpenEye OEToolkits 1.7.2CC1(C(=O)NC(=O)O1)c2cccc(c2)CN3c4ccccc4N(C3=O)c5c6ccc(cc6on5)OC

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SMILES CANONICAL

CACTVS 3.370COc1ccc2c(onc2N3C(=O)N(Cc4cccc(c4)[C@@]5(C)OC(=O)NC5=O)c6ccccc36)c1
OpenEye OEToolkits 1.7.2C[C@]1(C(=O)NC(=O)O1)c2cccc(c2)CN3c4ccccc4N(C3=O)c5c6ccc(cc6on5)OC

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InChI

InChI 1.03InChI=1S/C26H20N4O6/c1-26(23(31)27-24(32)35-26)16-7-5-6-15(12-16)14-29-19-8-3-4-9-20(19)30(25(29)33)22-18-11-10-17(34-2)13-21(18)36-28-22/h3-13H,14H2,1-2H3,(H,27,31,32)/t26-/m1/s1

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InChIKey

InChI 1.03FOYKYLQAKICGEN-AREMUKBSSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(5R)-5-(3-{[3-(6-methoxy-1,2-benzoxazol-3-yl)-2-oxo-2,3-dihydro-1H-benzimidazol-1-yl]methyl}phenyl)-5-methyl-1,3-oxazolidine-2,4-dione
OpenEye OEToolkits 1.7.2(5R)-5-[3-[[3-(6-methoxy-1,2-benzoxazol-3-yl)-2-oxidanylidene-benzimidazol-1-yl]methyl]phenyl]-5-methyl-1,3-oxazolidine-2,4-dione

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PDB entries

Showing all 1 items

PDB-3ty0:
Structure of PPARgamma ligand binding domain in complex with (R)-5-(3-((3-(6-methoxybenzo[d]isoxazol-3-yl)-2-oxo-2,3-dihydro-1H-benzo[d]imidazol-1-yl)methyl)phenyl)-5-methyloxazolidine-2,4-dione

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