SEQ2FUN

BioLiP

PDB CCD ID: MPP
Number of entries in BioLiP: 3
Chemical formula: C11 H14 O4
InChI: InChI=1S/C11H14O4/c1-14-9-5-3-8(4-6-11(12)13)7-10(9)15-2/h3,5,7H,4,6H2,1-2H3,(H,12,13)
InChIKey: LHHKQWQTBCTDQM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0COc1ccc(cc1OC)CCC(=O)O
ACDLabs 10.04O=C(O)CCc1cc(OC)c(OC)cc1
CACTVS 3.341COc1ccc(CCC(O)=O)cc1OC
Name:3-(3,4-DIMETHOXYPHENYL)PROPIONIC ACID
ChEMBL: CHEMBL458049
DrugBank: DB04208
ZINC: ZINC000000106688
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).