SEQ2FUN

BioLiP

PDB CCD ID: I75
Number of entries in BioLiP: 1
Chemical formula: C9 H10 O3
InChI: InChI=1S/C9H10O3/c1-6(10)7-3-4-8(11)9(5-7)12-2/h3-5,11H,1-2H3
InChIKey: DFYRUELUNQRZTB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.2CC(=O)c1ccc(c(c1)OC)O
ACDLabs 12.01O=C(c1cc(OC)c(O)cc1)C
CACTVS 3.370COc1cc(ccc1O)C(C)=O
Name:1-(4-hydroxy-3-methoxyphenyl)ethanone
ChEMBL: CHEMBL346919
DrugBank: DB12618
ZINC: ZINC000000162515
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).