SEQ2FUN

BioLiP

PDB CCD ID: GKP
Number of entries in BioLiP: 2
Chemical formula: C22 H18 O12
InChI: InChI=1S/C22H18O12/c23-13-5-1-11(9-15(13)25)3-7-17(27)33-19(21(29)30)20(22(31)32)34-18(28)8-4-12-2-6-14(24)16(26)10-12/h1-10,19-20,23-26H,(H,29,30)(H,31,32)/b7-3+,8-4+/t19-,20-/m1/s1
InChIKey: YDDGKXBLOXEEMN-IABMMNSOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc(c(cc1C=CC(=O)OC(C(C(=O)O)OC(=O)C=Cc2ccc(c(c2)O)O)C(=O)O)O)O
OpenEye OEToolkits 2.0.6c1c(cc(c(c1)O)O)/C=C/C(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)/C=C/c2cc(c(cc2)O)O)C(=O)O
CACTVS 3.385OC(=O)[CH](OC(=O)C=Cc1ccc(O)c(O)c1)[CH](OC(=O)C=Cc2ccc(O)c(O)c2)C(O)=O
ACDLabs 12.01c1c(cc(c(c1)O)O)[C@H]=CC(=O)OC(C(=O)O)C(OC([C@H]=[C@H]c2ccc(c(c2)O)O)=O)C(=O)O
CACTVS 3.385OC(=O)[C@H](OC(=O)\C=C\c1ccc(O)c(O)c1)[C@@H](OC(=O)/C=C/c2ccc(O)c(O)c2)C(O)=O
Name:(2R,3R)-2,3-bis{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}butanedioic acid
ChEMBL: CHEMBL282731
ZINC: ZINC000004098726
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).