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- ChemComp-Q14: 6-[({(2S)-1-amino-4-[(6-amino-4-methylpyridin-2-yl)methoxy]butan-... -

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Basic information

EntryDatabase: PDB chemical components / ID: Q14
NameName: 6-[({(2S)-1-amino-4-[(6-amino-4-methylpyridin-2-yl)methoxy]butan-2-yl}oxy)methyl]-4-methylpyridin-2-amine

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Chemical information

Composition
Formula: C18H27N5O2 / Number of atoms: 52 / Formula weight: 345.439 / Formal charge: 0
Others

4k5f

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: Q14 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4K5F
History
Create componentApr 25, 2013
Initial releaseSep 18, 2013
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 12.01n1c(N)cc(cc1COCCC(OCc2nc(N)cc(c2)C)CN)C
CACTVS 3.370Cc1cc(N)nc(COCC[CH](CN)OCc2cc(C)cc(N)n2)c1
OpenEye OEToolkits 1.7.6Cc1cc(nc(c1)N)COCCC(CN)OCc2cc(cc(n2)N)C

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SMILES CANONICAL

CACTVS 3.370Cc1cc(N)nc(COCC[C@@H](CN)OCc2cc(C)cc(N)n2)c1
OpenEye OEToolkits 1.7.6Cc1cc(nc(c1)N)COCC[C@@H](CN)OCc2cc(cc(n2)N)C

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InChI

InChI 1.03InChI=1S/C18H27N5O2/c1-12-5-14(22-17(20)7-12)10-24-4-3-16(9-19)25-11-15-6-13(2)8-18(21)23-15/h5-8,16H,3-4,9-11,19H2,1-2H3,(H2,20,22)(H2,21,23)/t16-/m0/s1

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InChIKey

InChI 1.03ZLWWYKPNQBCOKF-INIZCTEOSA-N

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SYSTEMATIC NAME

ACDLabs 12.016-[({(2S)-1-amino-4-[(6-amino-4-methylpyridin-2-yl)methoxy]butan-2-yl}oxy)methyl]-4-methylpyridin-2-amine
OpenEye OEToolkits 1.7.66-[[(3S)-4-azanyl-3-[(6-azanyl-4-methyl-pyridin-2-yl)methoxy]butoxy]methyl]-4-methyl-pyridin-2-amine

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PDB entries

Showing all 3 items

PDB-4k5f:
Structure of neuronal nitric oxide synthase heme domain in complex with (S)-1,3-bis((2-amino-4-methylpyridin-6-yl)-methoxy)-butan-4-amine

PDB-4k5j:
Structure of bovine endothelial nitric oxide synthase heme domain in complex with (S)-1,3-bis((2-amino-4-methylpyridin-6-yl)-methoxy)-butan-4-amine

PDB-4ugd:
Structure of Bacillus subtilis Nitric Oxide Synthase in complex with 6-((((2S)-1-amino-4-((6-amino-4-methylpyridin-2-yl)methoxy)butan-2-yl) oxy)methyl)-4-methylpyridin-2-amine

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