SEQ2FUN

BioLiP

PDB CCD ID: A1LVV
Number of entries in BioLiP: 0
Chemical formula: C48 H66 O22
InChI: InChI=1S/C48H66O22/c1-18-13-23-30(34(52)32-31(35(23)58-10)25(14-24(50)33(32)51)65-26-16-44(7,55)39(20(3)62-26)64-22(5)49)36-29(18)37-41-47(60-12,68-36)46(9,57)48(69-37,70-41)42(59-11)67-28-17-45(8,56)40(21(4)63-28)66-27-15-43(6,54)38(53)19(2)61-27/h13,19-21,24-28,37-42,50,52-57H,14-17H2,1-12H3/t19-,20-,21-,24-,25-,26-,27-,28-,37-,38+,39+,40+,41-,42+,43+,44+,45+,46-,47+,48-/m0/s1
InChIKey: RGKSARUQAAZAFR-MNPLPZHASA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CO[C@H](O[C@H]1C[C@@](C)(O)[C@H](O[C@H]2C[C@@](C)(O)[C@H](O)[C@H](C)O2)[C@H](C)O1)[C@]34O[C@@H]5[C@H](O3)[C@@](OC)(Oc6c5c(C)cc7c(OC)c8[C@H](C[C@H](O)C(=O)c8c(O)c67)O[C@H]9C[C@@](C)(O)[C@H](OC(C)=O)[C@H](C)O9)[C@]4(C)O
OpenEye OEToolkits 2.0.7Cc1cc2c(c(c3c(c2OC)C(CC(C3=O)O)OC4CC(C(C(O4)C)OC(=O)C)(C)O)O)c5c1C6C7C(O5)(C(C(O6)(O7)C(OC)OC8CC(C(C(O8)C)OC9CC(C(C(O9)C)O)(C)O)(C)O)(C)O)OC
OpenEye OEToolkits 2.0.7Cc1cc2c(c(c3c(c2OC)[C@H](C[C@@H](C3=O)O)O[C@H]4C[C@@]([C@@H]([C@@H](O4)C)OC(=O)C)(C)O)O)c5c1[C@H]6[C@H]7[C@@](O5)([C@]([C@@](O6)(O7)[C@H](OC)O[C@H]8C[C@@]([C@@H]([C@@H](O8)C)O[C@H]9C[C@@]([C@@H]([C@@H](O9)C)O)(C)O)(C)O)(C)O)OC
CACTVS 3.385CO[CH](O[CH]1C[C](C)(O)[CH](O[CH]2C[C](C)(O)[CH](O)[CH](C)O2)[CH](C)O1)[C]34O[CH]5[CH](O3)[C](OC)(Oc6c5c(C)cc7c(OC)c8[CH](C[CH](O)C(=O)c8c(O)c67)O[CH]9C[C](C)(O)[CH](OC(C)=O)[CH](C)O9)[C]4(C)O
Name:LL-D49194alpha1
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).