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- ChemComp-6Q6: (3S)-3-(2H-1,3-benzodioxol-5-yl)-1-[(3R,5S)-3,5-dimethylpiperidin... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6Q6
NameName: (3S)-3-(2H-1,3-benzodioxol-5-yl)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-(2-hydroxy-4,6-dimethoxyphenyl)propan-1-one

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Chemical information

Composition
Formula: C25H31NO6 / Number of atoms: 63 / Formula weight: 441.517 / Formal charge: 0
Others

5k3n

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6Q6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5K3N
History
Create componentMay 20, 2016
Initial releaseMay 31, 2017
External linksUniChem / ChemSpider / PubChem / PubChem_TPharma / 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 12.01N1(CC(CC(C1)C)C)C(=O)CC(c2cc3c(cc2)OCO3)c4c(OC)cc(cc4O)OC
CACTVS 3.385COc1cc(O)c([CH](CC(=O)N2C[CH](C)C[CH](C)C2)c3ccc4OCOc4c3)c(OC)c1
OpenEye OEToolkits 2.0.4CC1CC(CN(C1)C(=O)CC(c2ccc3c(c2)OCO3)c4c(cc(cc4OC)OC)O)C

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SMILES CANONICAL

CACTVS 3.385COc1cc(O)c([C@@H](CC(=O)N2C[C@H](C)C[C@H](C)C2)c3ccc4OCOc4c3)c(OC)c1
OpenEye OEToolkits 2.0.4C[C@@H]1C[C@@H](CN(C1)C(=O)C[C@@H](c2ccc3c(c2)OCO3)c4c(cc(cc4OC)OC)O)C

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InChI

InChI 1.03InChI=1S/C25H31NO6/c1-15-7-16(2)13-26(12-15)24(28)11-19(17-5-6-21-22(8-17)32-14-31-21)25-20(27)9-18(29-3)10-23(25)30-4/h5-6,8-10,15-16,19,27H,7,11-14H2,1-4H3/t15-,16+,19-/m0/s1

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InChIKey

InChI 1.03YEKVAIMYYCZDLI-FCEWJHQRSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3S)-3-(2H-1,3-benzodioxol-5-yl)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-(2-hydroxy-4,6-dimethoxyphenyl)propan-1-one
OpenEye OEToolkits 2.0.4(3~{S})-3-(1,3-benzodioxol-5-yl)-3-(2,4-dimethoxy-6-oxidanyl-phenyl)-1-[(3~{R},5~{S})-3,5-dimethylpiperidin-1-yl]propan-1-one

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PDB entries

Showing all 1 items

PDB-5k3n:
Crystal structure of Retinoic acid receptor-related orphan receptor (ROR) gamma ligand binding domain complex with ML209

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