SEQ2FUN

BioLiP

PDB CCD ID: YCG
Number of entries in BioLiP: 1
Chemical formula: C18 H19 N3 O
InChI: InChI=1S/C18H19N3O/c1-13-6-4-5-7-15(13)16-12-18(2,3)21(20-16)17(22)14-8-10-19-11-9-14/h4-11H,12H2,1-3H3
InChIKey: YQBXKJJOBGJGKY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1ccccc1C2=NN(C(C2)(C)C)C(=O)c3ccncc3
CACTVS 3.385Cc1ccccc1C2=NN(C(=O)c3ccncc3)C(C)(C)C2
Name:[5,5-dimethyl-3-(2-methylphenyl)-4~{H}-pyrazol-1-yl]-pyridin-4-yl-methanone
ChEMBL: CHEMBL5285548
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).