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- ChemComp-43Y: [(2R)-3-[oxidanyl-[2-(trimethyl-$l^{4}-azanyl)ethoxy]phosphoryl]o... -

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Basic information

EntryDatabase: PDB chemical components / ID: 43Y
NameName: [(2R)-3-[oxidanyl-[2-(trimethyl-$l^{4}-azanyl)ethoxy]phosphoryl]oxy-2-propanoyloxy-propyl] propanoate
Synonyms: 1,2-dipropionyl-sn-glycero-3-phosphocholine

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Chemical information

Composition
Formula: C14H29NO8P / Number of atoms: 53 / Formula weight: 370.356 / Formal charge: 1
Others

4xcf

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 43Y / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4XCF
History
Create componentFeb 3, 2015
Modify synonymsFeb 11, 2015
Other modificationFeb 24, 2015
Initial releaseFeb 3, 2016
Modify synonymsJun 5, 2020
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)CC)COP(=O)(OCC[N+](C)(C)C)O)CC
CACTVS 3.385CCC(=O)OC[CH](CO[P](O)(=O)OCC[N+](C)(C)C)OC(=O)CC
OpenEye OEToolkits 1.7.6CCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CC

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SMILES CANONICAL

CACTVS 3.385CCC(=O)OC[C@H](CO[P](O)(=O)OCC[N+](C)(C)C)OC(=O)CC
OpenEye OEToolkits 1.7.6CCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CC

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InChI

InChI 1.03InChI=1S/C14H28NO8P/c1-6-13(16)20-10-12(23-14(17)7-2)11-22-24(18,19)21-9-8-15(3,4)5/h12H,6-11H2,1-5H3/p+1/t12-/m1/s1

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InChIKey

InChI 1.03LMBVWVMURYPSQM-GFCCVEGCSA-O

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SYSTEMATIC NAME

ACDLabs 12.01(4S,7R)-4-hydroxy-N,N,N-trimethyl-10-oxo-7-(propanoyloxy)-3,5,9-trioxa-4-phosphadodecan-1-aminium 4-oxide
OpenEye OEToolkits 1.7.62-[[(2R)-2,3-di(propanoyloxy)propoxy]-oxidanyl-phosphoryl]oxyethyl-trimethyl-azanium

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PDB entries

Showing all 5 items

PDB-4xcf:
Crystal structure of human 4E10 Fab in complex with its peptide epitope on HIV-1 gp41; crystals cryoprotected with phosphatidylcholine (03:0 PC)

PDB-5eiy:
Bacterial cellulose synthase bound to a substrate analogue

PDB-6egu:
Structure of RVFV envelope protein Gc in postfusion conformation in complex with 1,2-dipropionyl-sn-glycero-3-phosphocholine

PDB-8uo8:
Structure of synaptic vesicle protein 2B with padsevonil

PDB-9enr:
Vitellogenin from the honey bee hemolymph

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