SEQ2FUN

BioLiP

PDB CCD ID: A1A8I
Number of entries in BioLiP: 14
Chemical formula: C47 H85 O19 P3
InChI: InChI=1S/C47H85O19P3/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)63-39(37-61-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)38-62-69(59,60)66-47-43(51)45(64-67(53,54)55)42(50)46(44(47)52)65-68(56,57)58/h13,15,17,19,22,24,28,30,39,42-47,50-52H,3-12,14,16,18,20-21,23,25-27,29,31-38H2,1-2H3,(H,59,60)(H2,53,54,55)(H2,56,57,58)/b15-13+,19-17+,24-22?,30-28+/t39-,42-,43-,44-,45-,46+,47-/m1/s1
InChIKey: LNUAYACWRWQKIB-QHILECHRSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCCCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)O[CH]1[CH](O)[CH](O[P](O)(O)=O)[CH](O)[CH](O[P](O)(O)=O)[CH]1O)OC(=O)CCCC=CCC=CCC=CC=CCCCCCC
CACTVS 3.385CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P](O)(=O)O[C@@H]1[C@H](O)[C@H](O[P](O)(O)=O)[C@@H](O)[C@H](O[P](O)(O)=O)[C@H]1O)OC(=O)CCC/C=C/C/C=C/C/C=C/C=C/CCCCCC
OpenEye OEToolkits 2.0.7CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)OP(=O)(O)O)O)OP(=O)(O)O)O)OC(=O)CCC/C=C/CC=CC/C=C/C=C/CCCCCC
ACDLabs 14.52OP(=O)(OC1C(O)C(OP(=O)(O)O)C(O)C(OP(=O)(O)O)C1O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCC\C=C\C\C=C\C\C=C\C=C\CCCCCC
OpenEye OEToolkits 2.0.7CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)OP(=O)(O)O)O)OP(=O)(O)O)O)OC(=O)CCCC=CCC=CCC=CC=CCCCCCC
Name:(2R)-1-{[(S)-hydroxy{[(1S,2R,3R,4S,5S,6R)-2,4,6-trihydroxy-3,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}-3-(octadecanoyloxy)propan-2-yl (5E,8E,11E,13E)-icosa-5,8,11,13-tetraenoate
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).