SEQ2FUN

BioLiP

PDB CCD ID: RHR
Number of entries in BioLiP: 75
Chemical formula: C52 H107 O6 P
InChI: InChI=1S/C52H107O6P/c1-42(2)21-13-23-44(5)25-15-27-46(7)29-17-31-48(9)33-19-35-50(11)37-38-56-40-52(41-58-59(53,54)55)57-39-51(12)36-20-34-49(10)32-18-30-47(8)28-16-26-45(6)24-14-22-43(3)4/h42-52H,13-41H2,1-12H3,(H2,53,54,55)/t44-,45+,46-,47-,48-,49-,50+,51+,52-/m0/s1
InChIKey: LOOIOWMHQRRBDQ-UYUJORPFSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCOCC(COP(=O)(O)O)OCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)C
OpenEye OEToolkits 2.0.7C[C@H](CCC[C@H](C)CCC[C@@H](C)CCOC[C@@H](COP(=O)(O)O)OC[C@H](C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@H](C)CCCC(C)C)CCC[C@@H](C)CCCC(C)C
ACDLabs 12.01CC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCOCC(OCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)C)COP(O)(=O)O
CACTVS 3.385CC(C)CCC[CH](C)CCC[CH](C)CCC[CH](C)CCC[CH](C)CCOC[CH](CO[P](O)(O)=O)OC[CH](C)CCC[CH](C)CCC[CH](C)CCC[CH](C)CCCC(C)C
CACTVS 3.385CC(C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@@H](C)CCOC[C@@H](CO[P](O)(O)=O)OC[C@H](C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@H](C)CCCC(C)C
Name:(2S)-3-{[(3R,7S,11S,15S)-3,7,11,15,19-pentamethylicosyl]oxy}-2-{[(2R,6S,10S,14R)-2,6,10,14,18-pentamethylnonadecyl]oxy}propyl dihydrogen phosphate
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).