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- ChemComp-1Q7: 6,6'-{[(2R)-3-aminopropane-1,2-diyl]bis(oxymethanediyl)}bis(4-met... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1Q7
NameName: 6,6'-{[(2R)-3-aminopropane-1,2-diyl]bis(oxymethanediyl)}bis(4-methylpyridin-2-amine)

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Chemical information

Composition
Formula: C17H25N5O2 / Number of atoms: 49 / Formula weight: 331.413 / Formal charge: 0
Others

4k5e

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1Q7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4K5E
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(cc1COCC(OCc2nc(N)cc(c2)C)CN)C
CACTVS 3.370Cc1cc(N)nc(COC[CH](CN)OCc2cc(C)cc(N)n2)c1
OpenEye OEToolkits 1.7.6Cc1cc(nc(c1)N)COCC(CN)OCc2cc(cc(n2)N)C

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C17H25N5O2/c1-11-3-13(21-16(19)5-11)8-23-10-15(7-18)24-9-14-4-12(2)6-17(20)22-14/h3-6,15H,7-10,18H2,1-2H3,(H2,19,21)(H2,20,22)/t15-/m1/s1

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InChIKey

InChI 1.03FVCUZJIKIIWHJD-OAHLLOKOSA-N

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SYSTEMATIC NAME

ACDLabs 12.016,6'-{[(2R)-3-aminopropane-1,2-diyl]bis(oxymethanediyl)}bis(4-methylpyridin-2-amine)
OpenEye OEToolkits 1.7.66-[[(2R)-3-azanyl-2-[(6-azanyl-4-methyl-pyridin-2-yl)methoxy]propoxy]methyl]-4-methyl-pyridin-2-amine

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PDB entries

Showing all 2 items

PDB-4k5e:
Structure of neuronal nitric oxide synthase heme domain in complex with (R)-1,2-bis((2-amino-4-methylpyridin-6-yl)-methoxy)-propan-3-amine

PDB-4k5i:
Structure of bovine endothelial nitric oxide synthase heme domain in complex with (R)-1,2-bis((2-amino-4-methylpyridin-6-yl)-methoxy)-propan-3-amine

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