SEQ2FUN

BioLiP

PDB CCD ID: D0E
Number of entries in BioLiP: 2
Chemical formula: C22 H29 N3 O4
InChI: InChI=1S/C22H29N3O4/c1-27-20-7-6-17(16-21(20)29-18-4-2-3-5-18)19-8-10-25(23-19)11-9-22(26)24-12-14-28-15-13-24/h6-8,10,16,18H,2-5,9,11-15H2,1H3
InChIKey: LZJDBIMGCFIYOI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6COc1ccc(cc1OC2CCCC2)c3ccn(n3)CCC(=O)N4CCOCC4
CACTVS 3.385COc1ccc(cc1OC2CCCC2)c3ccn(CCC(=O)N4CCOCC4)n3
Name:3-[3-(3-cyclopentyloxy-4-methoxy-phenyl)pyrazol-1-yl]-1-morpholin-4-yl-propan-1-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).