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- ChemComp-K8F: 6-[3-(3,3-difluoroazetidin-1-yl)propyl]-4-methylpyridin-2-amine -

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Basic information

EntryDatabase: PDB chemical components / ID: K8F
NameName: 6-[3-(3,3-difluoroazetidin-1-yl)propyl]-4-methylpyridin-2-amine

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Chemical information

Composition
Formula: C12H17F2N3 / Number of atoms: 34 / Formula weight: 241.28 / Formal charge: 0
Others

7tso

Type: non-polymer / PDB classification: HETAIN / Three letter code: K8F / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7TSO
History
Create componentFeb 3, 2022
Initial releaseJul 13, 2022
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

ACDLabs 12.01Cc1cc(nc(N)c1)CCCN1CC(F)(F)C1
CACTVS 3.385Cc1cc(N)nc(CCCN2CC(F)(F)C2)c1
OpenEye OEToolkits 2.0.7Cc1cc(nc(c1)N)CCCN2CC(C2)(F)F

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SMILES CANONICAL

CACTVS 3.385Cc1cc(N)nc(CCCN2CC(F)(F)C2)c1
OpenEye OEToolkits 2.0.7Cc1cc(nc(c1)N)CCCN2CC(C2)(F)F

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InChI

InChI 1.03InChI=1S/C12H17F2N3/c1-9-5-10(16-11(15)6-9)3-2-4-17-7-12(13,14)8-17/h5-6H,2-4,7-8H2,1H3,(H2,15,16)

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InChIKey

InChI 1.03VXUPTLRCBSMECG-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.016-[3-(3,3-difluoroazetidin-1-yl)propyl]-4-methylpyridin-2-amine
OpenEye OEToolkits 2.0.76-[3-[3,3-bis(fluoranyl)azetidin-1-yl]propyl]-4-methyl-pyridin-2-amine

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PDB entries

Showing all 3 items

PDB-7ts2:
Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 6-(3-(3,3-difluoroazetidin-1-yl)propyl)-4-methylpyridin-2-amine

PDB-7tse:
Structure of rat neuronal nitric oxide synthase R349A mutant heme domain in complex with 6-(3-(3,3-difluoroazetidin-1-yl)propyl)-4-methylpyridin-2-amine

PDB-7tso:
Structure of human endothelial nitric oxide synthase heme domain in complex with 6-(3-(3,3-difluoroazetidin-1-yl)propyl)-4-methylpyridin-2-amine

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