SEQ2FUN

BioLiP

PDB CCD ID: BH9
Number of entries in BioLiP: 2
Chemical formula: C21 H21 N5 O
InChI: InChI=1S/C21H21N5O/c1-21(2,3)17-7-4-14(5-8-17)20(27)25-18-13-26-12-15(6-9-19(26)24-18)16-10-22-23-11-16/h4-13H,1-3H3,(H,22,23)(H,25,27)
InChIKey: XBKNNPZVSZKDRB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370
OpenEye OEToolkits 1.7.6		CC(C)(C)c1ccc(cc1)C(=O)Nc2cn3cc(ccc3n2)c4c[nH]nc4
ACDLabs 12.01O=C(c1ccc(cc1)C(C)(C)C)Nc4nc3n(cc(c2cnnc2)cc3)c4
Name:4-tert-butyl-N-[6-(1H-pyrazol-4-yl)imidazo[1,2-a]pyridin-2-yl]benzamide
ChEMBL: CHEMBL3330167
ZINC: ZINC000095920972
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).