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- ChemComp-KMJ: 6-(2-{3-[3-(dimethylamino)propyl]-2,5-difluorophenyl}ethyl)-4-met... -

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Basic information

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

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Chemical information

Composition
Formula: C19H25F2N3 / Number of atoms: 49 / Formula weight: 333.419 / Formal charge: 0
Others

6ngb

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: KMJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6NGB
History
Create componentJan 3, 2019
Initial releaseMar 13, 2019
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / 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 12.01c2(cc(C)cc(CCc1c(F)c(cc(c1)F)CCCN(C)C)n2)N
CACTVS 3.385CN(C)CCCc1cc(F)cc(CCc2cc(C)cc(N)n2)c1F
OpenEye OEToolkits 2.0.6Cc1cc(nc(c1)N)CCc2cc(cc(c2F)CCCN(C)C)F

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SMILES CANONICAL

CACTVS 3.385CN(C)CCCc1cc(F)cc(CCc2cc(C)cc(N)n2)c1F
OpenEye OEToolkits 2.0.6Cc1cc(nc(c1)N)CCc2cc(cc(c2F)CCCN(C)C)F

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InChI

InChI 1.03InChI=1S/C19H25F2N3/c1-13-9-17(23-18(22)10-13)7-6-15-12-16(20)11-14(19(15)21)5-4-8-24(2)3/h9-12H,4-8H2,1-3H3,(H2,22,23)

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InChIKey

InChI 1.03ZUJBVDNPPNRQBW-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.016-(2-{3-[3-(dimethylamino)propyl]-2,5-difluorophenyl}ethyl)-4-methylpyridin-2-amine
OpenEye OEToolkits 2.0.66-[2-[3-[3-(dimethylamino)propyl]-2,5-bis(fluoranyl)phenyl]ethyl]-4-methyl-pyridin-2-amine

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PDB entries

Showing all 2 items

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

PDB-6ngu:
Structure of rat neuronal nitric oxide synthase heme domain in complex with 6-(3-(3-(dimethylamino)propyl)-2,5-difluorophenethyl)-4-methylpyridin-2-amine

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