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- ChemComp-QJ8: 6-({[(3R,5S)-5-{[(6-amino-4-methylpyridin-2-yl)methoxy]methyl}pyr... -

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Basic information

EntryDatabase: PDB chemical components / ID: QJ8
NameName: 6-({[(3R,5S)-5-{[(6-amino-4-methylpyridin-2-yl)methoxy]methyl}pyrrolidin-3-yl]oxy}methyl)-4-methylpyridin-2-amine

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Chemical information

Composition
Formula: C19H27N5O2 / Number of atoms: 53 / Formula weight: 357.45 / Formal charge: 0
Others

4luw

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: QJ8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4LUW
History
Create componentAug 8, 2013
Initial releaseOct 23, 2013
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / PubChem / SureChEMBL / ZINC / 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(cc(cc1N)C)COC2CC(NC2)COCc3nc(N)cc(c3)C
CACTVS 3.385Cc1cc(N)nc(COC[CH]2C[CH](CN2)OCc3cc(C)cc(N)n3)c1
OpenEye OEToolkits 1.7.6Cc1cc(nc(c1)N)COCC2CC(CN2)OCc3cc(cc(n3)N)C

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SMILES CANONICAL

CACTVS 3.385Cc1cc(N)nc(COC[C@@H]2C[C@H](CN2)OCc3cc(C)cc(N)n3)c1
OpenEye OEToolkits 1.7.6Cc1cc(nc(c1)N)COC[C@@H]2C[C@H](CN2)OCc3cc(cc(n3)N)C

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InChI

InChI 1.03InChI=1S/C19H27N5O2/c1-12-3-15(23-18(20)5-12)10-25-9-14-7-17(8-22-14)26-11-16-4-13(2)6-19(21)24-16/h3-6,14,17,22H,7-11H2,1-2H3,(H2,20,23)(H2,21,24)/t14-,17+/m0/s1

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InChIKey

InChI 1.03NUKSCYDKRQJOFO-WMLDXEAASA-N

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SYSTEMATIC NAME

ACDLabs 12.016-({[(3R,5S)-5-{[(6-amino-4-methylpyridin-2-yl)methoxy]methyl}pyrrolidin-3-yl]oxy}methyl)-4-methylpyridin-2-amine
OpenEye OEToolkits 1.7.66-[[(2S,4R)-4-[(6-azanyl-4-methyl-pyridin-2-yl)methoxy]pyrrolidin-2-yl]methoxymethyl]-4-methyl-pyridin-2-amine

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PDB entries

Showing all 3 items

PDB-4luw:
Structure of bovine endothelial nitric oxide synthase heme domain in complex with 6-((((3R,5S)-5-(((6-amino-4-methylpyridin-2-yl)methoxy)methyl)pyrrolidin-3-yl)oxy)methyl)-4-methylpyridin-2-amine

PDB-4lux:
Structure of rat neuronal nitric oxide synthase heme domain in complex with 6-((((3R,5S)-5-(((6-amino-4-methylpyridin-2-yl)methoxy)methyl)pyrrolidin-3-yl)oxy)methyl)-4-methylpyridin-2-amine

PDB-4lwb:
Structure of Bacillus subtilis nitric oxide synthase in complex with 6-((((3R,5S)-5-(((6-amino-4-methylpyridin-2-yl)methoxy)methyl)pyrrolidin-3-yl)oxy)methyl)-4-methylpyridin-2-amine

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