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- ChemComp-46E: (2R)-3-{[(S)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-(tetradeca... -

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Basic information

EntryDatabase: PDB chemical components / ID: 46E
NameName: (2R)-3-{[(S)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-(tetradecanoyloxy)propyl tetradecanoate

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Chemical information

Composition
Formula: C33H66NO8P / Number of atoms: 109 / Formula weight: 635.853 / Formal charge: 0
Others

4xlu
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 46E / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4XLU
History
Create componentFeb 10, 2015
Initial releaseJul 20, 2016
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 12.01O=C(OCC(OC(=O)CCCCCCCCCCCCC)COP(=O)(OCCN)O)CCCCCCCCCCCCC
CACTVS 3.385CCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OCCN)OC(=O)CCCCCCCCCCCCC
OpenEye OEToolkits 1.9.2CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCC

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SMILES CANONICAL

CACTVS 3.385CCCCCCCCCCCCCC(=O)OC[C@H](CO[P](O)(=O)OCCN)OC(=O)CCCCCCCCCCCCC
OpenEye OEToolkits 1.9.2CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCC

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InChI

InChI 1.03InChI=1S/C33H66NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-32(35)39-29-31(30-41-43(37,38)40-28-27-34)42-33(36)26-24-22-20-18-16-14-12-10-8-6-4-2/h31H,3-30,34H2,1-2H3,(H,37,38)/t31-/m1/s1

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InChIKey

InChI 1.03NEZDNQCXEZDCBI-WJOKGBTCSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2R)-3-{[(S)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-(tetradecanoyloxy)propyl tetradecanoate
OpenEye OEToolkits 1.9.2[(2R)-3-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-2-tetradecanoyloxy-propyl] tetradecanoate

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