SEQ2FUN

BioLiP

PDB CCD ID: CQ0
Number of entries in BioLiP: 1
Chemical formula: C21 H24 N4 O
InChI: InChI=1S/C21H24N4O/c1-13-5-6-15(19(26)22-16-7-8-16)11-17(13)14-9-10-25-18(12-14)23-24-20(25)21(2,3)4/h5-6,9-12,16H,7-8H2,1-4H3,(H,22,26)
InChIKey: QOUXRSOLEJEKEB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(NC1CC1)c4cc(c3ccn2c(nnc2C(C)(C)C)c3)c(cc4)C
CACTVS 3.370
OpenEye OEToolkits 1.7.2		Cc1ccc(cc1c2ccn3c(c2)nnc3C(C)(C)C)C(=O)NC4CC4
Name:3-(3-tert-butyl[1,2,4]triazolo[4,3-a]pyridin-7-yl)-N-cyclopropyl-4-methylbenzamide
ChEMBL: CHEMBL2087500
ZINC: ZINC000084742642
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).