SEQ2FUN

BioLiP

PDB CCD ID: 6ZL
Number of entries in BioLiP: 10
Chemical formula: C43 H80 O22
InChI: InChI=1S/C43H80O22/c1-3-5-7-9-11-13-15-43(16-14-12-10-8-6-4-2,21-58-39-35(56)31(52)37(25(19-46)62-39)64-41-33(54)29(50)27(48)23(17-44)60-41)22-59-40-36(57)32(53)38(26(20-47)63-40)65-42-34(55)30(51)28(49)24(18-45)61-42/h23-42,44-57H,3-22H2,1-2H3/t23-,24-,25-,26-,27-,28-,29+,30+,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-/m1/s1
InChIKey: GDAZOFIUKHGYGD-VLJUBQHSSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCCCCCCCC(CCCCCCCC)(CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O
CACTVS 3.385CCCCCCCCC(CCCCCCCC)(CO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)CO[C@@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O
CACTVS 3.385CCCCCCCCC(CCCCCCCC)(CO[CH]1O[CH](CO)[CH](O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)[CH](O)[CH]1O)CO[CH]3O[CH](CO)[CH](O[CH]4O[CH](CO)[CH](O)[CH](O)[CH]4O)[CH](O)[CH]3O
OpenEye OEToolkits 2.0.6CCCCCCCCC(CCCCCCCC)(COC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)O)O)O)O)O)COC3C(C(C(C(O3)CO)OC4C(C(C(C(O4)CO)O)O)O)O)O
ACDLabs 12.01C(CCCC(COC1C(C(C(C(O1)CO)OC2OC(CO)C(O)C(O)C2O)O)O)(COC3C(C(C(C(O3)CO)OC4OC(CO)C(O)C(O)C4O)O)O)CCCCCCCC)CCCC
Name:2-{[(4-O-alpha-D-glucopyranosyl-beta-D-glucopyranosyl)oxy]methyl}-2-octyldecyl 4-O-alpha-D-glucopyranosyl-beta-D-glucopyranoside
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).