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BioLiP

PDB CCD ID: PC5
Number of entries in BioLiP: 1
Chemical formula: C18 H36 N O6 P S2
InChI: InChI=1S/C18H36NO6PS2/c1-6-8-10-17(20)22-14-16(25-18(21)11-9-7-2)15-24-26(27,28)23-13-12-19(3,4)5/h16H,6-15H2,1-5H3/t16-/m1/s1
InChIKey: WEXRBKRFCBLWEL-MRXNPFEDSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCCCC(=O)OC[CH](CO[P]([S-])(=S)OCC[N+](C)(C)C)OC(=O)CCCC
OpenEye OEToolkits 1.7.5CCCCC(=O)OC[C@H](COP(=S)(OCC[N+](C)(C)C)[S-])OC(=O)CCCC
CACTVS 3.385CCCCC(=O)OC[C@H](CO[P]([S-])(=S)OCC[N+](C)(C)C)OC(=O)CCCC
OpenEye OEToolkits 1.7.5CCCCC(=O)OCC(COP(=S)(OCC[N+](C)(C)C)[S-])OC(=O)CCCC
ACDLabs 10.04O=C(OC(COP([S-])(=S)OCC[N+](C)(C)C)COC(=O)CCCC)CCCC
Name:1,2-DI-N-PENTANOYL-SN-GLYCERO-3-DITHIOPHOSPHOCHOLINE
DrugBank: DB02225
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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