SEQ2FUN

BioLiP

PDB CCD ID: 28Q
Number of entries in BioLiP: 2
Chemical formula: C25 H30 N2 O4 S
InChI: InChI=1S/C25H30N2O4S/c1-25(2,3)22-16-19(21-7-6-14-26-24(21)28)15-18(23(22)31-4)11-8-17-9-12-20(13-10-17)27-32(5,29)30/h6-7,9-10,12-16,27H,8,11H2,1-5H3,(H,26,28)
InChIKey: VQCSFAUVYAVXEJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(C)(C)c1cc(cc(c1OC)CCc2ccc(cc2)NS(=O)(=O)C)C3=CC=CNC3=O
CACTVS 3.385COc1c(CCc2ccc(N[S](C)(=O)=O)cc2)cc(cc1C(C)(C)C)C3=CC=CNC3=O
ACDLabs 12.01O=C3C(c1cc(c(OC)c(c1)CCc2ccc(NS(=O)(=O)C)cc2)C(C)(C)C)=CC=CN3
Name:N-(4-{2-[3-tert-butyl-2-methoxy-5-(2-oxo-1,2-dihydropyridin-3-yl)phenyl]ethyl}phenyl)methanesulfonamide
ChEMBL: CHEMBL2431456
ZINC: ZINC000095920968
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).