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- ChemComp-KMS: 6-(2-{5-[3-(dimethylamino)propyl]-2,3,4-trifluorophenyl}ethyl)-4-... -

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Basic information

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

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Chemical information

Composition
Formula: C19H24F3N3 / Number of atoms: 49 / Formula weight: 351.409 / Formal charge: 0
Others

6ngd

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: KMS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6NGD
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(F)c(c(c1)CCCN(C)C)F)n2)N
CACTVS 3.385CN(C)CCCc1cc(CCc2cc(C)cc(N)n2)c(F)c(F)c1F
OpenEye OEToolkits 2.0.6Cc1cc(nc(c1)N)CCc2cc(c(c(c2F)F)F)CCCN(C)C

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C19H24F3N3/c1-12-9-15(24-16(23)10-12)7-6-14-11-13(5-4-8-25(2)3)17(20)19(22)18(14)21/h9-11H,4-8H2,1-3H3,(H2,23,24)

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InChIKey

InChI 1.03QBZKHLSOLPLXGI-UHFFFAOYSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 3 items

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

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

PDB-6nh8:
Structure of human endothelial nitric oxide synthase heme domain in complex with 6-(5-(3-(dimethylamino)propyl)-2,3,4-trifluorophenethyl)-4-methylpyridin-2-amine

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