SEQ2FUN

BioLiP

PDB CCD ID: 1ER
Number of entries in BioLiP: 2
Chemical formula: C15 H17 N O
InChI: InChI=1S/C15H17NO/c1-15(2,3)12-7-4-6-11(10-12)13-8-5-9-16-14(13)17/h4-10H,1-3H3,(H,16,17)
InChIKey: OCDNGTPNEHVSMA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C2C(c1cc(ccc1)C(C)(C)C)=CC=CN2
CACTVS 3.370
OpenEye OEToolkits 1.7.6		CC(C)(C)c1cccc(c1)C2=CC=CNC2=O
Name:3-(3-tert-butylphenyl)pyridin-2(1H)-one
ChEMBL: CHEMBL2324312
ZINC: ZINC000095583003
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).