SEQ2FUN

BioLiP

PDB CCD ID: A1BCI
Number of entries in BioLiP: 1
Chemical formula: C15 H12 I N3 O2
InChI: InChI=1S/C15H12IN3O2/c16-12-6-4-11(5-7-12)9-14-17-13(18-21-14)10-19-8-2-1-3-15(19)20/h1-8H,9-10H2
InChIKey: FNZVWTMSQIJAJD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0c1cc(ccc1Cc2nc(no2)CN3C=CC=CC3=O)I
ACDLabs 14.52Ic1ccc(cc1)Cc1nc(CN2C=CC=CC2=O)no1
CACTVS 3.385Ic1ccc(Cc2onc(CN3C=CC=CC3=O)n2)cc1
Name:1-({5-[(4-iodophenyl)methyl]-1,2,4-oxadiazol-3-yl}methyl)pyridin-2(1H)-one
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).