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- ChemComp-KL4: 6-[2-(3-fluoro-5-{2-[(2S)-pyrrolidin-2-yl]ethyl}phenyl)ethyl]-4-m... -

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Basic information

EntryDatabase: PDB chemical components / ID: KL4
NameName: 6-[2-(3-fluoro-5-{2-[(2S)-pyrrolidin-2-yl]ethyl}phenyl)ethyl]-4-methylpyridin-2-amine

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Chemical information

Composition
Formula: C20H26FN3 / Number of atoms: 50 / Formula weight: 327.439 / Formal charge: 0
Others

6ngn

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: KL4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6NGN
History
Create componentJan 2, 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 12.01c1(nc(cc(c1)C)CCc2cc(cc(c2)F)CCC3NCCC3)N
CACTVS 3.385Cc1cc(N)nc(CCc2cc(F)cc(CC[CH]3CCCN3)c2)c1
OpenEye OEToolkits 2.0.6Cc1cc(nc(c1)N)CCc2cc(cc(c2)F)CCC3CCCN3

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SMILES CANONICAL

CACTVS 3.385Cc1cc(N)nc(CCc2cc(F)cc(CC[C@H]3CCCN3)c2)c1
OpenEye OEToolkits 2.0.6Cc1cc(nc(c1)N)CCc2cc(cc(c2)F)CC[C@H]3CCCN3

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InChI

InChI 1.03InChI=1S/C20H26FN3/c1-14-9-19(24-20(22)10-14)7-5-16-11-15(12-17(21)13-16)4-6-18-3-2-8-23-18/h9-13,18,23H,2-8H2,1H3,(H2,22,24)/t18-/m1/s1

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InChIKey

InChI 1.03PTOVOAJZRWYLQM-GOSISDBHSA-N

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SYSTEMATIC NAME

ACDLabs 12.016-[2-(3-fluoro-5-{2-[(2S)-pyrrolidin-2-yl]ethyl}phenyl)ethyl]-4-methylpyridin-2-amine
OpenEye OEToolkits 2.0.66-[2-[3-fluoranyl-5-[2-[(2~{S})-pyrrolidin-2-yl]ethyl]phenyl]ethyl]-4-methyl-pyridin-2-amine

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PDB entries

Showing all 3 items

PDB-6ng6:
Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with (S)-6-(3-fluoro-5-(2-(pyrrolidin-2-yl)ethyl)phenethyl)-4-methylpyridin-2-amine

PDB-6ngn:
Structure of rat neuronal nitric oxide synthase heme domain in complex with (S)-6-(3-fluoro-5-(2-(pyrrolidin-2-yl)ethyl)phenethyl)-4-methylpyridin-2-amine

PDB-6nh3:
Structure of human endothelial nitric oxide synthase heme domain in complex with (S)-6-(3-fluoro-5-(2-(pyrrolidin-2-yl)ethyl)phenethyl)-4-methylpyridin-2-amine

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