SEQ2FUN

BioLiP

PDB CCD ID: 47V
Number of entries in BioLiP: 3
Chemical formula: C12 H12 N2 O2
InChI: InChI=1S/C12H12N2O2/c1-8-7-11(9(2)16-8)12(15)14-10-3-5-13-6-4-10/h3-7H,1-2H3,(H,13,14,15)
InChIKey: LSWLYNGTJMNMRF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(c1cc(oc1C)C)Nc2ccncc2
CACTVS 3.385Cc1oc(C)c(c1)C(=O)Nc2ccncc2
OpenEye OEToolkits 1.9.2Cc1cc(c(o1)C)C(=O)Nc2ccncc2
Name:2,5-dimethyl-N-(pyridin-4-yl)furan-3-carboxamide
ChEMBL: CHEMBL2357735
ZINC: ZINC000016604776
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).