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- ChemComp-KNV: 6-[2-(2,3-difluoro-5-{2-[(2S)-1-methylazetidin-2-yl]ethyl}phenyl)... -

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Basic information

EntryDatabase: PDB chemical components / ID: KNV
NameName: 6-[2-(2,3-difluoro-5-{2-[(2S)-1-methylazetidin-2-yl]ethyl}phenyl)ethyl]-4-methylpyridin-2-amine

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Chemical information

Composition
Formula: C20H25F2N3 / Number of atoms: 50 / Formula weight: 345.429 / Formal charge: 0
Others

6nhc

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: KNV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6NHC
History
Create componentJan 3, 2019
Initial releaseMar 13, 2019
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 12.01c2(CCc1cc(cc(n1)N)C)c(F)c(F)cc(c2)CCC3CCN3C
CACTVS 3.385CN1CC[CH]1CCc2cc(F)c(F)c(CCc3cc(C)cc(N)n3)c2
OpenEye OEToolkits 2.0.6Cc1cc(nc(c1)N)CCc2cc(cc(c2F)F)CCC3CCN3C

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SMILES CANONICAL

CACTVS 3.385CN1CC[C@@H]1CCc2cc(F)c(F)c(CCc3cc(C)cc(N)n3)c2
OpenEye OEToolkits 2.0.6Cc1cc(nc(c1)N)CCc2cc(cc(c2F)F)CC[C@H]3CCN3C

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InChI

InChI 1.03InChI=1S/C20H25F2N3/c1-13-9-16(24-19(23)10-13)5-4-15-11-14(12-18(21)20(15)22)3-6-17-7-8-25(17)2/h9-12,17H,3-8H2,1-2H3,(H2,23,24)/t17-/m0/s1

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InChIKey

InChI 1.03STGWAFUVRUKRNW-KRWDZBQOSA-N

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SYSTEMATIC NAME

ACDLabs 12.016-[2-(2,3-difluoro-5-{2-[(2S)-1-methylazetidin-2-yl]ethyl}phenyl)ethyl]-4-methylpyridin-2-amine
OpenEye OEToolkits 2.0.66-[2-[2,3-bis(fluoranyl)-5-[2-[(2~{S})-1-methylazetidin-2-yl]ethyl]phenyl]ethyl]-4-methyl-pyridin-2-amine

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PDB entries

Showing all 3 items

PDB-6nhc:
Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with (S)-6-(2,3-difluoro-5-(2-(1-methylazetidin-2-yl)ethyl)phenethyl)-4-methylpyridin-2-amine

PDB-6nhd:
Structure of rat neuronal nitric oxide synthase heme domain in complex with (S)-6-(2,3-difluoro-5-(2-(1-methylazetidin-2-yl)ethyl)phenethyl)-4-methylpyridin-2-amine

PDB-6nhf:
Structure of human endothelial nitric oxide synthase heme domain in complex with (S)-6-(2,3-difluoro-5-(2-(1-methylazetidin-2-yl)ethyl)phenethyl)-4-methylpyridin-2-amine

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