SEQ2FUN

BioLiP

PDB CCD ID: 4RS
Number of entries in BioLiP: 0
Chemical formula: C16 H28 O12
InChI: InChI=1S/C16H28O12/c1-2-3-8(18)25-5-7-10(20)12(22)14(24)16(27-7)28-15-13(23)11(21)9(19)6(4-17)26-15/h6-7,9-17,19-24H,2-5H2,1H3/t6-,7-,9-,10-,11+,12+,13-,14-,15-,16-/m1/s1
InChIKey: ABZAHDFZCAECDK-IIICIJGYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2CCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O
OpenEye OEToolkits 1.9.2CCCC(=O)OCC1C(C(C(C(O1)OC2C(C(C(C(O2)CO)O)O)O)O)O)O
CACTVS 3.385CCCC(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
ACDLabs 12.01C2(OC1C(C(O)C(O)C(COC(=O)CCC)O1)O)C(O)C(C(C(O2)CO)O)O
CACTVS 3.385CCCC(=O)OC[CH]1O[CH](O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)[CH](O)[CH](O)[CH]1O
Name:trehalose mono-butyrate;
6-O-butanoyl-alpha-D-glucopyranosyl alpha-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).