SEQ2FUN

BioLiP

PDB CCD ID: L1K
Number of entries in BioLiP: 1
Chemical formula: C23 H22 N4 O2
InChI: InChI=1S/C23H22N4O2/c1-23(2,29)15-27-20-11-7-6-10-18(20)25-22(27)26-21(28)17-12-13-24-19(14-17)16-8-4-3-5-9-16/h3-14,29H,15H2,1-2H3,(H,25,26,28)
InChIKey: UDMIRQWCOXFLHS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)(O)Cn1c(NC(=O)c2ccnc(c2)c3ccccc3)nc4ccccc14
OpenEye OEToolkits 2.0.7CC(C)(Cn1c2ccccc2nc1NC(=O)c3ccnc(c3)c4ccccc4)O
Name:~{N}-[1-(2-methyl-2-oxidanyl-propyl)benzimidazol-2-yl]-2-phenyl-pyridine-4-carboxamide
ChEMBL: CHEMBL4434788
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).