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- ChemComp-PC8: 1,2-DIOCTANOYL-SN-GLYCERO-3-PHOSPHOCHOLINE -

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Open data


ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: PC8
NameName: 1,2-dioctanoyl-sn-glycero-3-phosphocholine

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Chemical information

Composition
Formula: C24H49NO8P / Number of atoms: 83 / Formula weight: 510.622 / Formal charge: 1
Others

1taj

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: PC8 / Model coordinates PDB-ID: 1TAJ
History
Create componentJul 27, 2004
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / Brenda / Nikkaji / 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 10.04O=C(OCC(OC(=O)CCCCCCC)COP(=O)(OCC[N+](C)(C)C)O)CCCCCCC
CACTVS 3.341CCCCCCCC(=O)OC[CH](CO[P](O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC
OpenEye OEToolkits 1.5.0CCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC

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SMILES CANONICAL

CACTVS 3.341CCCCCCCC(=O)OC[C@H](CO[P@@](O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC
OpenEye OEToolkits 1.5.0CCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC

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InChI

InChI 1.03InChI=1S/C24H48NO8P/c1-6-8-10-12-14-16-23(26)30-20-22(33-24(27)17-15-13-11-9-7-2)21-32-34(28,29)31-19-18-25(3,4)5/h22H,6-21H2,1-5H3/p+1/t22-/m1/s1

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InChIKey

InChI 1.03YHIXRNNWDBPKPW-JOCHJYFZSA-O

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SYSTEMATIC NAME

ACDLabs 10.04(4R,7R)-4-hydroxy-N,N,N-trimethyl-7-(octanoyloxy)-10-oxo-3,5,9-trioxa-4-phosphaheptadecan-1-aminium 4-oxide
OpenEye OEToolkits 1.5.02-[[(2R)-2,3-di(octanoyloxy)propoxy]-hydroxy-phosphoryl]oxyethyl-trimethyl-azanium

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PDB entries

Showing all 5 items

PDB-2lya:
Structure of HIV-1 myr(-) matrix protein in complex with 1,2-dioctanoyl-sn-phosphatidylcholine

PDB-5mzq:
X-ray structure of the M205W mutant of GLIC in complex with bromoform

PDB-8yw6:
Cryo-EM structure of apo human mitochondrial pyruvate carrier in the IMS-open conformation at pH 8.0

PDB-9knw:
Cryo-EM structure of apo human mitochondrial pyruvate carrier in the IMS-open conformation at pH 6.8

PDB-9kny:
Cryo-EM structure of pyruvate-treated human mitochondrial pyruvate carrier in the IMS-open conformation at pH 8.0

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