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- ChemComp-S6D: 2-[(1~{S},5~{R})-3-[2-[(2~{S})-2-methylazetidin-1-yl]-6-(trifluor... -

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Basic information

EntryDatabase: PDB chemical components / ID: S6D
NameName: 2-[(1~{S},5~{R})-3-[2-[(2~{S})-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]ethanoic acid

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Chemical information

Composition
Formula: C16H19F3N4O2 / Number of atoms: 44 / Formula weight: 356.343 / Formal charge: 0
Others

6w0z

Type: non-polymer / PDB classification: HETAIN / Three letter code: S6D / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6W0Z
History
Create componentMar 4, 2020
Initial releaseSep 23, 2020
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 3.385C[CH]1CCN1c2nc(cc(n2)C(F)(F)F)N3C[CH]4[CH](C3)C4CC(O)=O
OpenEye OEToolkits 2.0.7CC1CCN1c2nc(cc(n2)N3CC4C(C3)C4CC(=O)O)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.385C[C@H]1CCN1c2nc(cc(n2)C(F)(F)F)N3C[C@@H]4[C@H](C3)C4CC(O)=O
OpenEye OEToolkits 2.0.7C[C@H]1CCN1c2nc(cc(n2)N3C[C@@H]4[C@H](C3)C4CC(=O)O)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C16H19F3N4O2/c1-8-2-3-23(8)15-20-12(16(17,18)19)5-13(21-15)22-6-10-9(4-14(24)25)11(10)7-22/h5,8-11H,2-4,6-7H2,1H3,(H,24,25)/t8-,9-,10-,11+/m0/s1

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InChIKey

InChI 1.03MDUYWDNWFXSMJJ-XWLWVQCSSA-N

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PDB entries

Showing all 1 items

PDB-6w0z:
Structure of KHK in complex with compound 8 (2-[(1~{S},5~{R})-3-[2-[(2~{S})-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]ethanoic acid)

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