SEQ2FUN

BioLiP

PDB CCD ID: A1EKZ
Number of entries in BioLiP: 4
Chemical formula: C22 H20 O3
InChI: InChI=1S/C22H20O3/c1-2-3-15-24-21-19-12-8-7-11-18(19)13-14-20(21)22(23)25-16-17-9-5-4-6-10-17/h2,4-14H,1,3,15-16H2
InChIKey: AUJGTGJXUCGBFJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C=CCCOc1c(ccc2ccccc12)C(=O)OCc3ccccc3
OpenEye OEToolkits 2.0.7C=CCCOc1c2ccccc2ccc1C(=O)OCc3ccccc3
Name:(phenylmethyl) 1-but-3-enoxynaphthalene-2-carboxylate;
benzyl 1-(but-3-en-1-yloxy)-2-naphthoate
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).