SEQ2FUN

BioLiP

PDB CCD ID: EUJ
Number of entries in BioLiP: 19
Chemical formula: C25 H49 O19 P3
InChI: InChI=1S/C25H49O19P3/c1-3-5-7-9-11-13-18(26)39-15-17(41-19(27)14-12-10-8-6-4-2)16-40-47(37,38)44-25-21(29)23(42-45(31,32)33)20(28)24(22(25)30)43-46(34,35)36/h17,20-25,28-30H,3-16H2,1-2H3,(H,37,38)(H2,31,32,33)(H2,34,35,36)/t17-,20-,21-,22-,23-,24+,25-/m1/s1
InChIKey: QXHVLVSULWMTCV-DICZBTHZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCCCCCCC(=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)CCCCCCC
CACTVS 3.385CCCCCCCC(=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)CCCCCCC
ACDLabs 12.01C1(C(C(C(C(C1O)OP(O)(O)=O)O)OP(O)(O)=O)O)OP(=O)(O)OCC(COC(=O)CCCCCCC)OC(CCCCCCC)=O
CACTVS 3.385CCCCCCCC(=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)CCCCCCC
OpenEye OEToolkits 2.0.6CCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)OP(=O)(O)O)O)OP(=O)(O)O)O)OC(=O)CCCCCCC
Name:(2R)-3-{[(S)-hydroxy{[(1S,2R,3R,4S,5S,6R)-2,4,6-trihydroxy-3,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}propane-1,2-diyl dioctanoate
ChEMBL: CHEMBL5279916
ZINC: ZINC000150344366
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).