SEQ2FUN

BioLiP

PDB CCD ID: A1LXC
Number of entries in BioLiP: 2
Chemical formula: C36 H32 O16
InChI: InChI=1S/C36H32O16/c37-20-6-1-16(11-24(20)41)13-27(34(45)46)50-29(44)10-5-18-3-9-23(40)33-30(18)31(32(52-33)19-4-8-22(39)26(43)15-19)36(49)51-28(35(47)48)14-17-2-7-21(38)25(42)12-17/h1-4,6-9,11-12,15,27-28,31-32,37-43H,5,10,13-14H2,(H,45,46)(H,47,48)/t27-,28-,31+,32-/m1/s1
InChIKey: JUFYZLWTPPZFMH-MZBUKOFNSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(c(cc1CC(C(=O)O)OC(=O)CCc2ccc(c3c2C(C(O3)c4ccc(c(c4)O)O)C(=O)OC(Cc5ccc(c(c5)O)O)C(=O)O)O)O)O
CACTVS 3.385OC(=O)[CH](Cc1ccc(O)c(O)c1)OC(=O)CCc2ccc(O)c3O[CH]([CH](C(=O)O[CH](Cc4ccc(O)c(O)c4)C(O)=O)c23)c5ccc(O)c(O)c5
CACTVS 3.385OC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)CCc2ccc(O)c3O[C@@H]([C@@H](C(=O)O[C@H](Cc4ccc(O)c(O)c4)C(O)=O)c23)c5ccc(O)c(O)c5
OpenEye OEToolkits 2.0.7c1cc(c(cc1C[C@H](C(=O)O)OC(=O)CCc2ccc(c3c2[C@@H]([C@H](O3)c4ccc(c(c4)O)O)C(=O)O[C@H](Cc5ccc(c(c5)O)O)C(=O)O)O)O)O
Name:Salvianolic Acid B
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).