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- ChemComp-6Y4: [2-[(6~{R})-2-(3-methylsulfonylphenyl)-6-propan-2-yl-4,6-dihydrop... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6Y4
NameName: [2-[(6~{R})-2-(3-methylsulfonylphenyl)-6-propan-2-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-4-(trifluoromethyl)pyrimidin-5-yl]methanol

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Chemical information

Composition
Formula: C21H22F3N5O3S / Number of atoms: 55 / Formula weight: 481.491 / Formal charge: 0
Others

5kya

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6Y4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5KYA
History
Create componentJul 21, 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 3.385CC(C)[CH]1N(Cc2cn(nc12)c3cccc(c3)[S](C)(=O)=O)c4ncc(CO)c(n4)C(F)(F)F
OpenEye OEToolkits 2.0.5CC(C)C1c2c(cn(n2)c3cccc(c3)S(=O)(=O)C)CN1c4ncc(c(n4)C(F)(F)F)CO

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SMILES CANONICAL

CACTVS 3.385CC(C)[C@H]1N(Cc2cn(nc12)c3cccc(c3)[S](C)(=O)=O)c4ncc(CO)c(n4)C(F)(F)F
OpenEye OEToolkits 2.0.5CC(C)[C@@H]1c2c(cn(n2)c3cccc(c3)S(=O)(=O)C)CN1c4ncc(c(n4)C(F)(F)F)CO

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InChI

InChI 1.03InChI=1S/C21H22F3N5O3S/c1-12(2)18-17-14(10-29(27-17)15-5-4-6-16(7-15)33(3,31)32)9-28(18)20-25-8-13(11-30)19(26-20)21(22,23)24/h4-8,10,12,18,30H,9,11H2,1-3H3/t18-/m1/s1

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InChIKey

InChI 1.03NCZXBZJVJRJUSC-GOSISDBHSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

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

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