SEQ2FUN

BioLiP

PDB CCD ID: 88R
Number of entries in BioLiP: 6
Chemical formula: C12 H14 O6
InChI: InChI=1S/C12H14O6/c1-17-9-4-3-7(6-10(9)18-2)5-8(11(13)14)12(15)16/h3-4,6,8H,5H2,1-2H3,(H,13,14)(H,15,16)
InChIKey: NQKOQSKMBSAXTD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(O)C(C(=O)O)Cc1cc(OC)c(OC)cc1
OpenEye OEToolkits 1.9.2COc1ccc(cc1OC)CC(C(=O)O)C(=O)O
CACTVS 3.385COc1ccc(CC(C(O)=O)C(O)=O)cc1OC
Name:2-((3,4-DIMETHOXYPHENYL)METHYL))PROPANEDIOIC ACID
ChEMBL: CHEMBL2059003
ZINC: ZINC000004025332
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).