SEQ2FUN

BioLiP

PDB CCD ID: LVO
Number of entries in BioLiP: 6
Chemical formula: C21 H36 N4 O8
InChI: InChI=1S/C21H36N4O8/c1-4-5-6-7-8-9-16(28)32-11-14(27)18(31-3)19-17(24-12(2)26)13(25-21(22)23)10-15(33-19)20(29)30/h10,13-14,17-19,27H,4-9,11H2,1-3H3,(H,24,26)(H,29,30)(H4,22,23,25)/t13-,14+,17+,18+,19+/m0/s1
InChIKey: UKTIJASCFRNWCB-RMIBSVFLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.2[H]/N=C(\N)/N[C@H]1C=C(O[C@H]([C@@H]1NC(=O)C)[C@@H]([C@@H](COC(=O)CCCCCCC)O)OC)C(=O)O
CACTVS 3.370CCCCCCCC(=O)OC[C@@H](O)[C@@H](OC)[C@@H]1OC(=C[C@H](NC(N)=N)[C@H]1NC(C)=O)C(O)=O
OpenEye OEToolkits 1.7.2CCCCCCCC(=O)OCC(C(C1C(C(C=C(O1)C(=O)O)NC(=N)N)NC(=O)C)OC)O
CACTVS 3.370CCCCCCCC(=O)OC[CH](O)[CH](OC)[CH]1OC(=C[CH](NC(N)=N)[CH]1NC(C)=O)C(O)=O
ACDLabs 12.01O=C(OCC(O)C(OC)C1OC(=CC(NC(=[N@H])N)C1NC(=O)C)C(=O)O)CCCCCCC
Name:5-acetamido-2,6-anhydro-4-carbamimidamido-3,4,5-trideoxy-7-O-methyl-9-O-octanoyl-D-glycero-D-galacto-non-2-enonic acid;
5-(acetylamino)-2,6-anhydro-4-carbamimidamido-3,4,5-trideoxy-7-O-methyl-9-O-octanoyl-D-glycero-D-galacto-non-2-enonic acid;
Laninamivir octanoate
ChEMBL: CHEMBL467058
DrugBank: DB11888
ZINC: ZINC000014175798
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).