SEQ2FUN

BioLiP

PDB CCD ID: A1BGI
Number of entries in BioLiP: 1
Chemical formula: C14 H12 N4 O
InChI: InChI=1S/C14H12N4O/c1-18-9-10(8-16-18)17-14(19)12-4-2-6-13-11(12)5-3-7-15-13/h2-9H,1H3,(H,17,19)
InChIKey: RKNPJCYEHJEUDX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0Cn1cc(cn1)NC(=O)c2cccc3c2cccn3
ACDLabs 14.52O=C(Nc1cn(C)nc1)c1cccc2ncccc21
CACTVS 3.385Cn1cc(NC(=O)c2cccc3ncccc23)cn1
Name:N-(1-methyl-1H-pyrazol-4-yl)quinoline-5-carboxamide
ChEMBL: CHEMBL5606935
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).