SEQ2FUN

BioLiP

PDB CCD ID: KJO
Number of entries in BioLiP: 1
Chemical formula: C14 H12 N2 O
InChI: InChI=1S/C14H12N2O/c1-11(12-6-5-9-15-10-12)14(17)16-13-7-3-2-4-8-13/h2-10H,1H2,(H,16,17)
InChIKey: SAMABBIQJZLRPK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(Nc1ccccc1)C(=C)c1cccnc1
CACTVS 3.385C=C(C(=O)Nc1ccccc1)c2cccnc2
OpenEye OEToolkits 2.0.7C=C(c1cccnc1)C(=O)Nc2ccccc2
Name:N-phenyl-2-(pyridin-3-yl)prop-2-enamide
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).