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- ChemComp-6Y8: (6~{R})-5-(5-fluoranyl-2-methoxy-pyrimidin-4-yl)-2-(3-methylsulfo... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6Y8
NameName: (6~{R})-5-(5-fluoranyl-2-methoxy-pyrimidin-4-yl)-2-(3-methylsulfonylphenyl)-6-propan-2-yl-4,6-dihydropyrrolo[3,4-c]pyrazole

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Chemical information

Composition
Formula: C20H22FN5O3S / Number of atoms: 52 / Formula weight: 431.484 / Formal charge: 0
Others

5kyj

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6Y8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5KYJ
History
Create componentJul 22, 2016
Initial releaseSep 21, 2016
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / 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

CACTVS 3.385COc1ncc(F)c(n1)N2Cc3cn(nc3[CH]2C(C)C)c4cccc(c4)[S](C)(=O)=O
OpenEye OEToolkits 2.0.5CC(C)C1c2c(cn(n2)c3cccc(c3)S(=O)(=O)C)CN1c4c(cnc(n4)OC)F

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SMILES CANONICAL

CACTVS 3.385COc1ncc(F)c(n1)N2Cc3cn(nc3[C@H]2C(C)C)c4cccc(c4)[S](C)(=O)=O
OpenEye OEToolkits 2.0.5CC(C)[C@@H]1c2c(cn(n2)c3cccc(c3)S(=O)(=O)C)CN1c4c(cnc(n4)OC)F

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InChI

InChI 1.03InChI=1S/C20H22FN5O3S/c1-12(2)18-17-13(10-25(18)19-16(21)9-22-20(23-19)29-3)11-26(24-17)14-6-5-7-15(8-14)30(4,27)28/h5-9,11-12,18H,10H2,1-4H3/t18-/m1/s1

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InChIKey

InChI 1.03HDDKTNCZLILPNB-GOSISDBHSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.5(6~{R})-5-(5-fluoranyl-2-methoxy-pyrimidin-4-yl)-2-(3-methylsulfonylphenyl)-6-propan-2-yl-4,6-dihydropyrrolo[3,4-c]pyrazole

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PDB entries

Showing all 1 items

PDB-5kyj:
Brain penetrant liver X receptor (LXR) modulators based on a 2,4,5,6-tetrahydropyrrolo[3,4-c]pyrazole core

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