SEQ2FUN

BioLiP

PDB CCD ID: JYL
Number of entries in BioLiP: 4
Chemical formula: C22 H24 N6 O
InChI: InChI=1S/C22H24N6O/c1-15(2)20-25-26-21-17(10-7-13-28(20)21)22(29)23-12-11-19-24-18(14-27(19)3)16-8-5-4-6-9-16/h4-10,13-15H,11-12H2,1-3H3,(H,23,29)
InChIKey: CQOQVKFNKUQNCP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Cn1cc(nc1CCNC(=O)c1cccn2c1nnc2C(C)C)c1ccccc1
CACTVS 3.385
OpenEye OEToolkits 2.0.7		CC(C)c1nnc2n1cccc2C(=O)NCCc3nc(cn3C)c4ccccc4
Name:(4S)-N-[2-(1-methyl-4-phenyl-1H-imidazol-2-yl)ethyl]-3-(propan-2-yl)[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide
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).