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- ChemComp-V80: 4-(2-{5-[2-(dimethylamino)ethyl]-2,3-difluorophenyl}ethyl)-6-meth... -

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Basic information

EntryDatabase: PDB chemical components / ID: V80
NameName: 4-(2-{5-[2-(dimethylamino)ethyl]-2,3-difluorophenyl}ethyl)-6-methylpyrimidin-2-amine

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Chemical information

Composition
Formula: C17H22F2N4 / Number of atoms: 45 / Formula weight: 320.38 / Formal charge: 0
Others

8fgi

Type: non-polymer / PDB classification: HETAIN / Three letter code: V80 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8FGI
History
Create componentDec 13, 2022
Initial releaseOct 11, 2023
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(CCc2cc(CCN(C)C)cc(F)c2F)nc(N)n1
CACTVS 3.385CN(C)CCc1cc(F)c(F)c(CCc2cc(C)nc(N)n2)c1
OpenEye OEToolkits 2.0.7Cc1cc(nc(n1)N)CCc2cc(cc(c2F)F)CCN(C)C

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SMILES CANONICAL

CACTVS 3.385CN(C)CCc1cc(F)c(F)c(CCc2cc(C)nc(N)n2)c1
OpenEye OEToolkits 2.0.7Cc1cc(nc(n1)N)CCc2cc(cc(c2F)F)CCN(C)C

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InChI

InChI 1.06InChI=1S/C17H22F2N4/c1-11-8-14(22-17(20)21-11)5-4-13-9-12(6-7-23(2)3)10-15(18)16(13)19/h8-10H,4-7H2,1-3H3,(H2,20,21,22)

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InChIKey

InChI 1.06VWQYXRPMXXUGAZ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-(2-{5-[2-(dimethylamino)ethyl]-2,3-difluorophenyl}ethyl)-6-methylpyrimidin-2-amine
OpenEye OEToolkits 2.0.74-[2-[5-[2-(dimethylamino)ethyl]-2,3-bis(fluoranyl)phenyl]ethyl]-6-methyl-pyrimidin-2-amine

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PDB entries

Showing all 3 items

PDB-8fgb:
Structure of rat neuronal nitric oxide synthase heme domain in complex with 4-(5-(2-(dimethylamino)ethyl)-2,3-difluorophenethyl)-6-methylpyrimidin-2-amine

PDB-8fgi:
Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 4-(5-(2-(dimethylamino)ethyl)-2,3-difluorophenethyl)-6-methylpyrimidin-2-amine

PDB-8fgq:
Structure of human endothelial nitric oxide synthase heme domain in complex with 4-(5-(2-(dimethylamino)ethyl)-2,3-difluorophenethyl)-6-methylpyrimidin-2-amine

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