SEQ2FUN

BioLiP

PDB CCD ID: IBK
Number of entries in BioLiP: 2
Chemical formula: C14 H18 N2 O3 S
InChI: InChI=1S/C14H18N2O3S/c1-10(2)7-15-14(17)9-18-8-11-6-12(19-16-11)13-4-3-5-20-13/h3-6,10H,7-9H2,1-2H3,(H,15,17)
InChIKey: UJFGIBAYRIRNOV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)CNC(=O)COCc1cc(on1)c2sccc2
OpenEye OEToolkits 1.9.2CC(C)CNC(=O)COCc1cc(on1)c2cccs2
ACDLabs 12.01O=C(NCC(C)C)COCc2noc(c1sccc1)c2
Name:N-isobutyl-2-{[5-(thiophen-2-yl)-1,2-oxazol-3-yl]methoxy}acetamide
ZINC: ZINC000006876532
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).