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BioLiP

PDB CCD ID: 3PC
Number of entries in BioLiP: 1
Chemical formula: C21 H42 N O7 P
InChI: InChI=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
InChIKey: BRTDPJPTKQNAET-IBGZPJMESA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCCCCC(=O)OC[C@H](CC[P]([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCC
ACDLabs 10.04O=P([O-])(OCC[N+](C)(C)C)CCC(OC(=O)CCCCC)COC(=O)CCCCC
OpenEye OEToolkits 1.7.5CCCCCC(=O)OCC(CCP(=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
CACTVS 3.385CCCCCC(=O)OC[CH](CC[P]([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCC
Name:(3S)-3,4-DI-N-HEXANOYLOXYBUTYL-1-PHOSPHOCHOLINE
DrugBank: DB03827
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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