SEQ2FUN

BioLiP

PDB CCD ID: ZR2
Number of entries in BioLiP: 1
Chemical formula: C78 H152 O9
InChI: InChI=1S/C78H152O9/c1-5-7-9-11-13-15-17-24-32-38-44-50-56-62-70(77(83)86-66-73-74(80)75(81)76(82)78(84)87-73)71(79)63-57-51-45-39-33-27-21-19-20-25-30-36-42-48-54-60-68-65-69(68)61-55-49-43-37-31-26-22-23-28-34-40-46-52-58-64-72(85-4)67(3)59-53-47-41-35-29-18-16-14-12-10-8-6-2/h67-76,78-82,84H,5-66H2,1-4H3/t67-,68-,69+,70-,71-,72-,73+,74-,75-,76+,78-/m1/s1
InChIKey: ALFANZHAIQQPQB-RYNSOJLXSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCCCCCCCCCCCCCC[C@H]([C@@H](CCCCCCCCCCCCCCCCC[C@@H]1C[C@@H]1CCCCCCCCCCCCCCCC[C@H]([C@H](C)CCCCCCCCCCCCCC)OC)O)C(=O)OC[C@H]2[C@H]([C@H]([C@@H]([C@@H](O2)O)O)O)O
OpenEye OEToolkits 2.0.7CCCCCCCCCCCCCCCC(C(CCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCC(C(C)CCCCCCCCCCCCCC)OC)O)C(=O)OCC2C(C(C(C(O2)O)O)O)O
CACTVS 3.385CCCCCCCCCCCCCCC[C@H]([C@H](O)CCCCCCCCCCCCCCCCC[C@@H]1C[C@@H]1CCCCCCCCCCCCCCCC[C@@H](OC)[C@H](C)CCCCCCCCCCCCCC)C(=O)OC[C@@H]2O[C@@H](O)[C@@H](O)[C@H](O)[C@@H]2O
CACTVS 3.385CCCCCCCCCCCCCCC[CH]([CH](O)CCCCCCCCCCCCCCCCC[CH]1C[CH]1CCCCCCCCCCCCCCCC[CH](OC)[CH](C)CCCCCCCCCCCCCC)C(=O)OC[CH]2O[CH](O)[CH](O)[CH](O)[CH]2O
ACDLabs 12.01OC1C(O)C(COC(=O)C(CCCCCCCCCCCCCCC)C(O)CCCCCCCCCCCCCCCCCC2CC2CCCCCCCCCCCCCCCCC(OC)C(C)CCCCCCCCCCCCCC)OC(O)C1O
Name:6-O-[(2R,3R)-3-hydroxy-20-{(1R,2S)-2-[(17R,18R)-17-methoxy-18-methyldotriacontyl]cyclopropyl}-2-pentadecylicosanoyl]-alpha-L-galactopyranose
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).