SEQ2FUN

BioLiP

PDB CCD ID: A1BQ8
Number of entries in BioLiP: 1
Chemical formula: C15 H19 N3 O
InChI: InChI=1S/C15H19N3O/c1-10-6-11(2)15(12(3)7-10)16-14-4-5-18(17-14)13-8-19-9-13/h4-7,13H,8-9H2,1-3H3,(H,16,17)
InChIKey: BNONJNCLVIRUCY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1cc(C)c(Nc2ccn(n2)C3COC3)c(C)c1
OpenEye OEToolkits 3.1.0.0Cc1cc(c(c(c1)C)Nc2ccn(n2)C3COC3)C
ACDLabs 14.52Cc1cc(C)cc(C)c1Nc1ccn(n1)C1COC1
Name:1-(oxetan-3-yl)-N-(2,4,6-trimethylphenyl)-1H-pyrazol-3-amine
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).