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- ChemComp-M5L: 6-[3-(4,4-difluoropiperidin-1-yl)propyl]-4-methylpyridin-2-amine -

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Basic information

EntryDatabase: PDB chemical components / ID: M5L
NameName: 6-[3-(4,4-difluoropiperidin-1-yl)propyl]-4-methylpyridin-2-amine

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Chemical information

Composition
Formula: C14H21F2N3 / Number of atoms: 40 / Formula weight: 269.333 / Formal charge: 0
Others

7uam

Type: non-polymer / PDB classification: HETAIN / Three letter code: M5L / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7UAM
History
Create componentMar 14, 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(CCCN2CCC(F)(F)CC2)nc(N)c1
CACTVS 3.385Cc1cc(N)nc(CCCN2CCC(F)(F)CC2)c1
OpenEye OEToolkits 2.0.7Cc1cc(nc(c1)N)CCCN2CCC(CC2)(F)F

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SMILES CANONICAL

CACTVS 3.385Cc1cc(N)nc(CCCN2CCC(F)(F)CC2)c1
OpenEye OEToolkits 2.0.7Cc1cc(nc(c1)N)CCCN2CCC(CC2)(F)F

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InChI

InChI 1.03InChI=1S/C14H21F2N3/c1-11-9-12(18-13(17)10-11)3-2-6-19-7-4-14(15,16)5-8-19/h9-10H,2-8H2,1H3,(H2,17,18)

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InChIKey

InChI 1.03QUDAAAGCJFIIKZ-UHFFFAOYSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 3 items

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

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

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

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