ChemComp-QAF: {2-[3-(hex-1-yn-1-yl)pyridinium-1-yl]ethane-1,1-diyl}bis(phosphonate)

Basic information

• Entry: Database: PDB chemical components / ID: QAF
• Name: Name: {2-[3-(hex-1-yn-1-yl)pyridinium-1-yl]ethane-1,1-diyl}bis(phosphonate)

Chemical information

Composition

Formula: C₁₃H₁₆NO₆P₂ / Number of atoms: 38 / Formula weight: 344.217 / Formal charge: -3

Others

5ael

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: QAF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5AEL

History

Create component	Jan 2, 2015
Initial release	Oct 28, 2015

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Details

SMILES

• ACDLabs 12.01: [O-]P([O-])(=O)C(P([O-])([O-])=O)C[n+]1cccc(C#CCCCC)c1
• CACTVS 3.385: CCCCC#Cc1ccc[n+](CC([P]([O-])([O-])=O)[P]([O-])([O-])=O)c1
• OpenEye OEToolkits 1.7.6: CCCCC#Cc1ccc[n+](c1)CC(P(=O)([O-])[O-])P(=O)([O-])[O-]

SMILES CANONICAL

• CACTVS 3.385: CCCCC#Cc1ccc[n+](CC([P]([O-])([O-])=O)[P]([O-])([O-])=O)c1
• OpenEye OEToolkits 1.7.6: CCCCC#Cc1ccc[n+](c1)CC(P(=O)([O-])[O-])P(=O)([O-])[O-]

InChI

• InChI 1.03: InChI=1S/C13H19NO6P2/c1-2-3-4-5-7-12-8-6-9-14(10-12)11-13(21(15,16)17)22(18,19)20/h6,8-10,13H,2-4,11H2,1H3,(H3-,15,16,17,18,19,20)/p-3

InChIKey

• InChI 1.03: SRPWAHINDKLPAE-UHFFFAOYSA-K

SYSTEMATIC NAME

• ACDLabs 12.01: {2-[3-(hex-1-yn-1-yl)pyridinium-1-yl]ethane-1,1-diyl}bis(phosphonate)
• OpenEye OEToolkits 1.7.6: [2-(3-hex-1-ynylpyridin-1-ium-1-yl)-1-phosphonato-ethyl]-bis(oxidanidyl)-oxidanylidene-$l^{5}-phosphane

PDB entries

Showing all 1 items

PDB-5ael:
T. Brucei Farnesyl Diphosphate Synthase Complexed with Bisphosphonate BPH-597