SEQ2FUN

BioLiP

PDB CCD ID: 0VJ
Number of entries in BioLiP: 32
Chemical formula: C18 H14 O4
InChI: InChI=1S/C18H14O4/c1-22-12-8-6-11(7-9-12)10-15-16(19)13-4-2-3-5-14(13)17(20)18(15)21/h2-9,21H,10H2,1H3
InChIKey: DKOJAMITDVVFPR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6COc1ccc(cc1)CC2=C(C(=O)c3ccccc3C2=O)O
ACDLabs 12.01O=C2c1c(cccc1)C(=O)C(O)=C2Cc3ccc(OC)cc3
CACTVS 3.370COc1ccc(CC2=C(O)C(=O)c3ccccc3C2=O)cc1
Name:2-hydroxy-3-(4-methoxybenzyl)naphthalene-1,4-dione
ChEMBL: CHEMBL1301756

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).