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- ChemComp-0I1: (3-fluoroazetidin-1-yl){1-[4-(4-fluorophenyl)pyrimidin-5-yl]piper... -

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Basic information

EntryDatabase: PDB chemical components / ID: 0I1
NameName: (3-fluoroazetidin-1-yl){1-[4-(4-fluorophenyl)pyrimidin-5-yl]piperidin-4-yl}methanone

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Chemical information

Composition
Formula: C19H20F2N4O / Number of atoms: 46 / Formula weight: 358.385 / Formal charge: 0
Others

7n6f

Type: non-polymer / PDB classification: HETAIN / Three letter code: 0I1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7N6F
History
Create componentJun 9, 2021
Initial releaseJul 27, 2022
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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 12.01FC1CN(C1)C(=O)C1CCN(CC1)c1cncnc1c1ccc(F)cc1
CACTVS 3.385FC1CN(C1)C(=O)C2CCN(CC2)c3cncnc3c4ccc(F)cc4
OpenEye OEToolkits 2.0.7c1cc(ccc1c2c(cncn2)N3CCC(CC3)C(=O)N4CC(C4)F)F

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SMILES CANONICAL

CACTVS 3.385FC1CN(C1)C(=O)C2CCN(CC2)c3cncnc3c4ccc(F)cc4
OpenEye OEToolkits 2.0.7c1cc(ccc1c2c(cncn2)N3CCC(CC3)C(=O)N4CC(C4)F)F

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InChI

InChI 1.03InChI=1S/C19H20F2N4O/c20-15-3-1-13(2-4-15)18-17(9-22-12-23-18)24-7-5-14(6-8-24)19(26)25-10-16(21)11-25/h1-4,9,12,14,16H,5-8,10-11H2

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InChIKey

InChI 1.03UTHXOPCOQREWLE-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3-fluoroazetidin-1-yl){1-[4-(4-fluorophenyl)pyrimidin-5-yl]piperidin-4-yl}methanone
OpenEye OEToolkits 2.0.7(3-fluoranylazetidin-1-yl)-[1-[4-(4-fluorophenyl)pyrimidin-5-yl]piperidin-4-yl]methanone

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PDB entries

Showing all 1 items

PDB-7n6f:
Co-complex CYP46A1 with compound 3f

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