SEQ2FUN

BioLiP

PDB CCD ID: A1EER
Number of entries in BioLiP: 2
Chemical formula: C33 H64 O16 P2
InChI: InChI=1S/C33H64O16P2/c1-3-5-7-9-11-13-15-17-19-21-26(34)45-23-25(47-27(35)22-20-18-16-14-12-10-8-6-4-2)24-46-51(43,44)49-33-30(38)28(36)32(29(37)31(33)39)48-50(40,41)42/h25,28-33,36-39H,3-24H2,1-2H3,(H,43,44)(H2,40,41,42)/t25-,28-,29+,30-,31-,32-,33+/m1/s1
InChIKey: XDBDEBIYNKTSHI-LJPZONEXSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCCCCCCCCCCC(=O)OC[C@H](CO[P](O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@H](O[P](O)(O)=O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCC
OpenEye OEToolkits 2.0.7CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)OP(=O)(O)O)O)O)OC(=O)CCCCCCCCCCC
OpenEye OEToolkits 2.0.7CCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)OP(=O)(O)O)O)O)OC(=O)CCCCCCCCCCC
CACTVS 3.385CCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)O[CH]1[CH](O)[CH](O)[CH](O[P](O)(O)=O)[CH](O)[CH]1O)OC(=O)CCCCCCCCCCC
Name:[(2R)-2-dodecanoyloxy-3-[oxidanyl-[(2R,3R,5S,6R)-2,3,5,6-tetrakis(oxidanyl)-4-phosphonooxy-cyclohexyl]oxy-phosphoryl]oxy-propyl] dodecanoate
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).