SEQ2FUN

BioLiP

PDB CCD ID: A1EG7
Number of entries in BioLiP: 2
Chemical formula: C16 H18 O9
InChI: InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1
InChIKey: CWVRJTMFETXNAD-JUHZACGLSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O[C@@H]1C[C@](O)(C[C@@H](OC(=O)/C=C/c2ccc(O)c(O)c2)[C@@H]1O)C(O)=O
OpenEye OEToolkits 2.0.7c1cc(c(cc1/C=C/C(=O)O[C@@H]2C[C@@](C[C@H]([C@H]2O)O)(C(=O)O)O)O)O
OpenEye OEToolkits 2.0.7c1cc(c(cc1C=CC(=O)OC2CC(CC(C2O)O)(C(=O)O)O)O)O
CACTVS 3.385O[CH]1C[C](O)(C[CH](OC(=O)C=Cc2ccc(O)c(O)c2)[CH]1O)C(O)=O
Name:(1S,3R,4R,5R)-3-[(E)-3-[3,4-bis(oxidanyl)phenyl]prop-2-enoyl]oxy-1,4,5-tris(oxidanyl)cyclohexane-1-carboxylic acid;
CHLOROGENIC ACID
ChEMBL: CHEMBL284616
DrugBank: DB12029
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).