SEQ2FUN

BioLiP

PDB CCD ID: A1H1M
Number of entries in BioLiP: 3
Chemical formula: C27 H48 O11
InChI: InChI=1S/C27H48O11/c1-2-3-14-4-6-15(7-5-14)16-8-10-17(11-9-16)35-26-24(34)22(32)25(19(13-29)37-26)38-27-23(33)21(31)20(30)18(12-28)36-27/h14-34H,2-13H2,1H3/t14-,15-,16-,17+,18-,19-,20-,21+,22-,23-,24-,25-,26-,27-/m1/s1
InChIKey: ZESBUFKOCABQIP-YJUXXZBVSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCC[CH]1CC[CH](CC1)[CH]2CC[CH](CC2)O[CH]3O[CH](CO)[CH](O[CH]4O[CH](CO)[CH](O)[CH](O)[CH]4O)[CH](O)[CH]3O
OpenEye OEToolkits 2.0.7CCCC1CCC(CC1)C2CCC(CC2)OC3C(C(C(C(O3)CO)OC4C(C(C(C(O4)CO)O)O)O)O)O
OpenEye OEToolkits 2.0.7CCCC1CCC(CC1)C2CCC(CC2)O[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 3.385CCC[C@@H]1CC[C@H](CC1)[C@H]2CC[C@H](CC2)O[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
Name:4-trans-(4-trans-Propylcyclohexyl)-cyclohexyl alpha-maltoside;
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-4,5-bis(oxidanyl)-6-[4-(4-propylcyclohexyl)cyclohexyl]oxy-oxan-3-yl]oxy-oxane-3,4,5-triol
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).