SEQ2FUN

BioLiP

PDB CCD ID: TUX
Number of entries in BioLiP: 3
Chemical formula: C22 H41 N O7
InChI: InChI=1S/C22H41NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-20(26)30-22-17(14-19(25)23-28)16-29-18(15-24)21(22)27/h17-18,21-22,24,27-28H,2-16H2,1H3,(H,23,25)/t17-,18+,21+,22+/m0/s1
InChIKey: INAPDIIIYSWKOC-XHIHJMKYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CCCCCCCCCCCCCC(=O)O[C@@H]1[C@H](CO[C@H](CO)[C@H]1O)CC(=O)NO
CACTVS 3.341CCCCCCCCCCCCCC(=O)O[CH]1[CH](CO[CH](CO)[CH]1O)CC(=O)NO
ACDLabs 10.04O=C(NO)CC1C(OC(=O)CCCCCCCCCCCCC)C(O)C(OC1)CO
OpenEye OEToolkits 1.5.0CCCCCCCCCCCCCC(=O)O[C@@H]1[C@H](CO[C@@H]([C@H]1O)CO)CC(=O)NO
OpenEye OEToolkits 1.5.0CCCCCCCCCCCCCC(=O)OC1C(COC(C1O)CO)CC(=O)NO
Name:1,5-ANHYDRO-2-C-(CARBOXYMETHYL-N-HYDROXYAMIDE)-2-DEOXY-3-O-MYRISTOYL-D-GLUCITOL;
TU-514
ChEMBL: CHEMBL1236446
DrugBank: DB01991
ZINC: ZINC000058661188
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).