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BioLiP Library

PDB CCD ID: 81Q
Number of entries in BioLiP: 4
Chemical formula: C63 H115 O13 P
InChI: InChI=1S/C63H115O13P/c1-4-7-10-13-16-19-22-25-27-29-30-33-36-38-41-44-47-50-56(64)74-55(53-72-52-49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2)54-73-77(70,71)76-63-61(69)59(67)58(66)60(68)62(63)75-57(65)51-48-45-42-39-35-32-24-21-18-15-12-9-6-3/h16,19,25,27,30,33,38,41,55,58-63,66-69H,4-15,17-18,20-24,26,28-29,31-32,34-37,39-40,42-54H2,1-3H3,(H,70,71)/b19-16-,27-25-,33-30-,41-38-/t55-,58+,59+,60-,61-,62-,63+/m1/s1
InChIKey: QJQDEKXIUVONEM-PYGYMJQMSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1OC(=O)CCCCCCCCCCCCCCC)O)O)O)O)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
CACTVS 3.385CCCCCCCCCCCCCCCCCCOC[CH](CO[P](O)(=O)O[CH]1[CH](O)[CH](O)[CH](O)[CH](O)[CH]1OC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC
CACTVS 3.385CCCCCCCCCCCCCCCCCCOC[C@H](CO[P](O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1OC(=O)CCCCCCCCCCCCCCC)OC(=O)CCC\C=C/C/C=C\C\C=C/C/C=C\CCCCC
OpenEye OEToolkits 2.0.7CCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OC1C(C(C(C(C1OC(=O)CCCCCCCCCCCCCCC)O)O)O)O)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC
Name:[(2R)-1-[[(1S,2R,3R,4S,5S,6R)-2-hexadecanoyloxy-3,4,5,6-tetrakis(oxidanyl)cyclohexyl]oxy-oxidanyl-phosphoryl]oxy-3-octadecoxy-propan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
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)(download the PDF file).
  • 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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