SEQ2FUN

BioLiP

PDB CCD ID: 863
Number of entries in BioLiP: 5
Chemical formula: C20 H28 N2 O3
InChI: InChI=1S/C20H28N2O3/c1-13(2)22-19(23)20(3,4)18(21-22)14-10-11-16(24-5)17(12-14)25-15-8-6-7-9-15/h10-13,15H,6-9H2,1-5H3
InChIKey: XDNJVOAEUWIGML-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1ccc(cc1OC2CCCC2)C3=NN(C(C)C)C(=O)C3(C)C
OpenEye OEToolkits 2.0.6CC(C)N1C(=O)C(C(=N1)c2ccc(c(c2)OC3CCCC3)OC)(C)C
Name:5-(3-(cyclopentyloxy)-4-methoxyphenyl)-2-isopropyl-4,4-dimethyl-2,4-dihydro-3H-pyrazol-3-one
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).