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- ChemComp-WRE: 2-[(4P)-4-{2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyri... -

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Basic information

EntryDatabase: PDB chemical components / ID: WRE
NameName: 2-[(4P)-4-{2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl}-1H-pyrazol-1-yl]-1-(piperazin-1-yl)ethan-1-one

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Chemical information

Composition
Formula: C18H22F3N7O / Number of atoms: 51 / Formula weight: 409.409 / Formal charge: 0
Others

8ug3

Type: non-polymer / PDB classification: HETAIN / Three letter code: WRE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8UG3
History
Create componentOct 10, 2023
Initial releaseDec 6, 2023
External linksUniChem / ChemSpider / PubChem / SureChEMBL / 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=C(Cn1cc(cn1)c1cc(nc(n1)N1CCC1C)C(F)(F)F)N1CCNCC1
CACTVS 3.385C[CH]1CCN1c2nc(cc(n2)C(F)(F)F)c3cnn(CC(=O)N4CCNCC4)c3
OpenEye OEToolkits 2.0.7CC1CCN1c2nc(cc(n2)C(F)(F)F)c3cnn(c3)CC(=O)N4CCNCC4

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SMILES CANONICAL

CACTVS 3.385C[C@H]1CCN1c2nc(cc(n2)C(F)(F)F)c3cnn(CC(=O)N4CCNCC4)c3
OpenEye OEToolkits 2.0.7C[C@H]1CCN1c2nc(cc(n2)C(F)(F)F)c3cnn(c3)CC(=O)N4CCNCC4

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InChI

InChI 1.06InChI=1S/C18H22F3N7O/c1-12-2-5-28(12)17-24-14(8-15(25-17)18(19,20)21)13-9-23-27(10-13)11-16(29)26-6-3-22-4-7-26/h8-10,12,22H,2-7,11H2,1H3/t12-/m0/s1

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InChIKey

InChI 1.06HAUDFIFEGDNKJX-LBPRGKRZSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-[(4P)-4-{2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl}-1H-pyrazol-1-yl]-1-(piperazin-1-yl)ethan-1-one
OpenEye OEToolkits 2.0.72-[4-[2-[(2~{S})-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]-1-piperazin-1-yl-ethanone

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PDB entries

Showing all 1 items

PDB-8ug3:
Crystal structure of KHK-C and compound 23

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