SEQ2FUN

BioLiP

PDB CCD ID: D95
Number of entries in BioLiP: 2
Chemical formula: C19 H28 O8
InChI: InChI=1S/C19H28O8/c1-10-4-5-13-11(2)16(23-15(22)7-6-14(20)21)24-17-19(13)12(10)8-9-18(3,25-17)26-27-19/h10-13,16-17H,4-9H2,1-3H3,(H,20,21)/t10-,11-,12+,13+,16-,17-,18-,19-/m1/s1
InChIKey: FIHJKUPKCHIPAT-AHIGJZGOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6C[C@@H]1CC[C@H]2[C@H]([C@@H](O[C@H]3[C@@]24[C@H]1CC[C@](O3)(OO4)C)OC(=O)CCC(=O)O)C
CACTVS 3.385C[CH]1CC[CH]2[CH](C)[CH](O[CH]3O[C]4(C)CC[CH]1[C]23OO4)OC(=O)CCC(O)=O
OpenEye OEToolkits 2.0.6CC1CCC2C(C(OC3C24C1CCC(O3)(OO4)C)OC(=O)CCC(=O)O)C
CACTVS 3.385C[C@@H]1CC[C@H]2[C@@H](C)[C@@H](O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4)OC(=O)CCC(O)=O
Name:Artesunate
ChEMBL: CHEMBL361497
DrugBank: DB09274
ZINC: ZINC000014096305
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).