SEQ2FUN

BioLiP

PDB CCD ID: J7F
Number of entries in BioLiP: 4
Chemical formula: C18 H21 N O3
InChI: InChI=1S/C18H21NO3/c1-18(2,3)15-6-4-5-7-16(15)22-12-17(21)19-13-8-10-14(20)11-9-13/h4-11,20H,12H2,1-3H3,(H,19,21)
InChIKey: RUNXUUCDTNJFME-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)(C)c1ccccc1OCC(=O)Nc2ccc(cc2)O
CACTVS 3.385CC(C)(C)c1ccccc1OCC(=O)Nc2ccc(O)cc2
Name:2-(2-~{tert}-butylphenoxy)-~{N}-(4-hydroxyphenyl)ethanamide
ChEMBL: CHEMBL5198222
ZINC: ZINC000004828869
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).