SEQ2FUN

BioLiP

PDB CCD ID: A1JAN
Number of entries in BioLiP: 18
Chemical formula: C45 H94 N O6 P
InChI: InChI=1S/C45H94NO6P/c1-37(2)17-11-19-39(5)21-13-23-41(7)25-15-27-43(9)29-32-49-35-45(36-52-53(47,48)51-34-31-46)50-33-30-44(10)28-16-26-42(8)24-14-22-40(6)20-12-18-38(3)4/h37-45H,11-36,46H2,1-10H3,(H,47,48)/t39-,40-,41-,42-,43-,44-,45+/m1/s1
InChIKey: YCISYUZWCSTBCY-FQWNWDHISA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[C@H](CCC[C@H](C)CCCC(C)C)CCC[C@@H](C)CCOC[C@@H](COP(=O)(O)OCCN)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C
OpenEye OEToolkits 2.0.7CC(C)CCCC(C)CCCC(C)CCCC(C)CCOCC(COP(=O)(O)OCCN)OCCC(C)CCCC(C)CCCC(C)CCCC(C)C
CACTVS 3.385CC(C)CCC[CH](C)CCC[CH](C)CCC[CH](C)CCOC[CH](CO[P](O)(=O)OCCN)OCC[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)CCOC[C@@H](CO[P](O)(=O)OCCN)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C
Name:Archaetidylethanolamine;
2-azanylethyl [(2~{S})-2,3-bis[(3~{R},7~{R},11~{R})-3,7,11,15-tetramethylhexadecoxy]propyl] hydrogen 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).