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- ChemComp-XW5: 6-(2-{5-[2-(dimethylamino)ethyl]-2,3-difluorophenyl}ethyl)-4-meth... -

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Basic information

EntryDatabase: PDB chemical components / ID: XW5
NameName: 6-(2-{5-[2-(dimethylamino)ethyl]-2,3-difluorophenyl}ethyl)-4-methoxypyridin-2-amine

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Chemical information

Composition
Formula: C18H23F2N3O / Number of atoms: 47 / Formula weight: 335.392 / Formal charge: 0
Others

8fgh

Type: non-polymer / PDB classification: HETAIN / Three letter code: XW5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8FGH
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 12.01COc1cc(CCc2cc(CCN(C)C)cc(F)c2F)nc(N)c1
CACTVS 3.385COc1cc(N)nc(CCc2cc(CCN(C)C)cc(F)c2F)c1
OpenEye OEToolkits 2.0.7CN(C)CCc1cc(c(c(c1)F)F)CCc2cc(cc(n2)N)OC

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SMILES CANONICAL

CACTVS 3.385COc1cc(N)nc(CCc2cc(CCN(C)C)cc(F)c2F)c1
OpenEye OEToolkits 2.0.7CN(C)CCc1cc(c(c(c1)F)F)CCc2cc(cc(n2)N)OC

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InChI

InChI 1.06InChI=1S/C18H23F2N3O/c1-23(2)7-6-12-8-13(18(20)16(19)9-12)4-5-14-10-15(24-3)11-17(21)22-14/h8-11H,4-7H2,1-3H3,(H2,21,22)

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InChIKey

InChI 1.06MITAAJQUUVCYOR-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.016-(2-{5-[2-(dimethylamino)ethyl]-2,3-difluorophenyl}ethyl)-4-methoxypyridin-2-amine
OpenEye OEToolkits 2.0.76-[2-[5-[2-(dimethylamino)ethyl]-2,3-bis(fluoranyl)phenyl]ethyl]-4-methoxy-pyridin-2-amine

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PDB entries

Showing all 3 items

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

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

PDB-8fgv:
Structure of rat neuronal nitric oxide synthase H692F mutant heme domain in complex with 6-(5-(2-(dimethylamino)ethyl)-2,3-difluorophenethyl)-4-methoxypyridin-2-amine

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