SEQ2FUN

BioLiP

PDB CCD ID: PII
Number of entries in BioLiP: 3
Chemical formula: C42 H81 O13 P
InChI: InChI=1S/C42H81O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36(44)54-34(33-53-56(50,51)55-42-40(48)38(46)37(45)39(47)41(42)49)32-52-35(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h34,37-42,45-49H,3-33H2,1-2H3,(H,50,51)/t34-,37-,38-,39+,40-,41-,42-/m1/s1
InChIKey: QVAGJHIIXLLVCI-KSGPIMHQSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O
CACTVS 3.341CCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)CO[P@](O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O
ACDLabs 10.04O=C(OCC(OC(=O)CCCCCCCCCCCCCCCC)COP(=O)(OC1C(O)C(O)C(O)C(O)C1O)O)CCCCCCCCCCCCCCC
OpenEye OEToolkits 1.5.0CCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)CO[P@@](=O)(O)OC1[C@@H]([C@@H](C([C@@H]([C@H]1O)O)O)O)O
CACTVS 3.341CCCCCCCCCCCCCCCCC(=O)O[CH](COC(=O)CCCCCCCCCCCCCCC)CO[P](O)(=O)O[CH]1[CH](O)[CH](O)[CH](O)[CH](O)[CH]1O
Name:2-[(HYDROXY{[(2R,3R,5S,6R)-2,3,4,5,6-PENTAHYDROXYCYCLOHEXYL]OXY}PHOSPHORYL)OXY]-1-[(PALMITOYLOXY)METHYL]ETHYL HEPTADECANOATE
ZINC: ZINC000150344098

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).