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- ChemComp-3PC: (3S)-3,4-DI-N-HEXANOYLOXYBUTYL-1-PHOSPHOCHOLINE -

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Basic information

EntryDatabase: PDB chemical components / ID: 3PC
NameName: (3S)-3,4-di-N-hexanoyloxybutyl-1-phosphocholine

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Chemical information

Composition
Formula: C21H42NO7P / Number of atoms: 72 / Formula weight: 451.534 / Formal charge: 0
Others

1p6d

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3PC / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1P6D
History
Create componentMay 2, 2003
Modify descriptorJun 4, 2011
Modify descriptorJan 5, 2012
Modify coordinatesJan 5, 2012
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 10.04O=P([O-])(OCC[N+](C)(C)C)CCC(OC(=O)CCCCC)COC(=O)CCCCC
CACTVS 3.385CCCCCC(=O)OC[CH](CC[P]([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCC
OpenEye OEToolkits 1.7.5CCCCCC(=O)OCC(CCP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCC

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SMILES CANONICAL

CACTVS 3.385CCCCCC(=O)OC[C@H](CC[P]([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCC
OpenEye OEToolkits 1.7.5CCCCCC(=O)OC[C@H](CCP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCC

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InChI

InChI 1.03InChI=1S/C21H42NO7P/c1-6-8-10-12-20(23)27-18-19(29-21(24)13-11-9-7-2)14-17-30(25,26)28-16-15-22(3,4)5/h19H,6-18H2,1-5H3/t19-/m0/s1

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InChIKey

InChI 1.03BRTDPJPTKQNAET-IBGZPJMESA-N

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SYSTEMATIC NAME

ACDLabs 10.042-(trimethylammonio)ethyl [(3S)-3,4-bis(hexanoyloxy)butyl]phosphonate
OpenEye OEToolkits 1.5.0[(3S)-3,4-di(hexanoyloxy)butyl]-(2-trimethylazaniumylethoxy)phosphinate

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PDB entries

Showing all 1 items

PDB-1p6d:
STRUCTURE OF THE D55N MUTANT OF PHOSPHOLIPASE C FROM BACILLUS CEREUS IN COMPLEX WITH (3S)-3,4,DI-N-HEXANOYLOXYBUTYL-1-PHOSPHOCHOLINE

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