SEQ2FUN

BioLiP

PDB CCD ID: 5VK
Number of entries in BioLiP: 1
Chemical formula: C17 H18 O4
InChI: InChI=1S/C17H18O4/c1-2-21-17(20)10-8-12-7-9-14(16(19)11-12)13-5-3-4-6-15(13)18/h3-7,9,11,18-19H,2,8,10H2,1H3
InChIKey: NLRSDRXKCXNRRG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4CCOC(=O)CCc1ccc(c(c1)O)c2ccccc2O
CACTVS 3.385CCOC(=O)CCc1ccc(c(O)c1)c2ccccc2O
Name:ethyl 3-[4-(2-hydroxyphenyl)-3-oxidanyl-phenyl]propanoate
ChEMBL: CHEMBL5199188
ZINC: ZINC000584905285
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).