SEQ2FUN

BioLiP

PDB CCD ID: GTH
Number of entries in BioLiP: 0
Chemical formula: C18 H32 N2 O13
InChI: InChI=1S/C18H32N2O13/c1-5(9(19)16(28)29)30-17-10(20-6(2)23)15(12(25)8(4-22)31-17)33-18-14(27)13(26)11(24)7(3-21)32-18/h5,7-15,17-18,21-22,24-27H,3-4,19H2,1-2H3,(H,20,23)(H,28,29)/t5-,7-,8-,9+,10-,11+,12+,13+,14-,15-,17-,18+/m1/s1
InChIKey: VWNOCGQJSBAAFO-KPCFJFNASA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(O)C(N)C(OC2OC(C(O)C(OC1OC(C(O)C(O)C1O)CO)C2NC(=O)C)CO)C
OpenEye OEToolkits 1.5.0CC(C(C(=O)O)N)OC1C(C(C(C(O1)CO)O)OC2C(C(C(C(O2)CO)O)O)O)NC(=O)C
OpenEye OEToolkits 1.5.0C[C@H]([C@@H](C(=O)O)N)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)NC(=O)C
CACTVS 3.341C[CH](O[CH]1O[CH](CO)[CH](O)[CH](O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)[CH]1NC(C)=O)[CH](N)C(O)=O
CACTVS 3.341C[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1NC(C)=O)[C@H](N)C(O)=O
Name:3-O-GLUCOPYRANOSYL-THREONINE-[2-DEOXY-2-ACETAMIDO-GLUCOPYRANOSIDE];
GLYCOSYLATED THREONINE
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).