SEQ2FUN

BioLiP

PDB CCD ID: XQI
Number of entries in BioLiP: 2
Chemical formula: C9 H10 O4
InChI: InChI=1S/C9H10O4/c1-13-9(12)4-6-2-7(10)5-8(11)3-6/h2-3,5,10-11H,4H2,1H3
InChIKey: LMLSBPHXMGSGCR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370COC(=O)Cc1cc(O)cc(O)c1
OpenEye OEToolkits 1.7.0COC(=O)Cc1cc(cc(c1)O)O
ACDLabs 12.01O=C(OC)Cc1cc(O)cc(O)c1
Name:METHYL 2-(3,5-DIHYDROXYPHENYL)ETHANOATE
ChEMBL: CHEMBL540934
ZINC: ZINC000000395571
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).