SEQ2FUN

BioLiP

PDB CCD ID: A0O
Number of entries in BioLiP: 21
Chemical formula: C15 H16 O3
InChI: InChI=1S/C15H16O3/c1-10(2)4-7-12-13(17-3)8-5-11-6-9-14(16)18-15(11)12/h4-6,8-9H,7H2,1-3H3
InChIKey: MBRLOUHOWLUMFF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1ccc2C=CC(=O)Oc2c1CC=C(C)C
OpenEye OEToolkits 2.0.6CC(=CCc1c(ccc2c1OC(=O)C=C2)OC)C
Name:7-methoxy-8-(3-methylbut-2-enyl)chromen-2-one
ChEMBL: CHEMBL52229
ZINC: ZINC000000000566
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).