SEQ2FUN

BioLiP

PDB CCD ID: A1IH2
Number of entries in BioLiP: 1
Chemical formula: C27 H22 O12
InChI: InChI=1S/C27H22O12/c28-16-5-1-14(9-18(16)30)11-22(26(33)34)37-23(32)8-3-13-2-7-20-21(10-13)39-24(25(38-20)27(35)36)15-4-6-17(29)19(31)12-15/h1-10,12,22,24-25,28-31H,11H2,(H,33,34)(H,35,36)/b8-3+/t22-,24+,25+/m1/s1
InChIKey: OYJXZGLYUDCECY-RXYMDKBQSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(c(cc1C[C@H](C(=O)O)OC(=O)/C=C/c2ccc3c(c2)O[C@H]([C@H](O3)C(=O)O)c4ccc(c(c4)O)O)O)O
CACTVS 3.385OC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)\C=C\c2ccc3O[C@@H]([C@@H](Oc3c2)c4ccc(O)c(O)c4)C(O)=O
OpenEye OEToolkits 2.0.7c1cc(c(cc1CC(C(=O)O)OC(=O)C=Cc2ccc3c(c2)OC(C(O3)C(=O)O)c4ccc(c(c4)O)O)O)O
CACTVS 3.385OC(=O)[CH](Cc1ccc(O)c(O)c1)OC(=O)C=Cc2ccc3O[CH]([CH](Oc3c2)c4ccc(O)c(O)c4)C(O)=O
Name:Salvianolic acid P;
(2~{S},3~{S})-3-[3,4-bis(oxidanyl)phenyl]-6-[(~{E})-3-[(2~{R})-3-[3,4-bis(oxidanyl)phenyl]-1-oxidanyl-1-oxidanylidene-propan-2-yl]oxy-3-oxidanylidene-prop-1-enyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid
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).