SEQ2FUN

BioLiP

PDB CCD ID: 3LF
Number of entries in BioLiP: 2
Chemical formula: C12 H16 O5
InChI: InChI=1S/C12H16O5/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h6-7H,4-5H2,1-3H3,(H,13,14)
InChIKey: ZCYXGVJUZBKJAI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6COc1cc(cc(c1OC)OC)CCC(=O)O
ACDLabs 12.01O=C(O)CCc1cc(OC)c(OC)c(OC)c1
CACTVS 3.385COc1cc(CCC(O)=O)cc(OC)c1OC
Name:3-(3,4,5-trimethoxyphenyl)propanoic acid
ChEMBL: CHEMBL484645
ZINC: ZINC000000073032
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).