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BioLiP

PDB CCD ID: 11K
Number of entries in BioLiP: 1
Chemical formula: C20 H26 N4 O2
InChI: InChI=1S/C20H26N4O2/c25-20(21-19-14-18(22-23-19)16-5-6-16)13-15-3-7-17(8-4-15)26-12-11-24-9-1-2-10-24/h3-4,7-8,14,16H,1-2,5-6,9-13H2,(H2,21,22,23,25)
InChIKey: RBPFQBARVLHLER-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370O=C(Cc1ccc(OCCN2CCCC2)cc1)Nc3cc([nH]n3)C4CC4
ACDLabs 12.01O=C(Nc1nnc(c1)C2CC2)Cc4ccc(OCCN3CCCC3)cc4
OpenEye OEToolkits 1.7.2c1cc(ccc1CC(=O)Nc2cc([nH]n2)C3CC3)OCCN4CCCC4
Name:N-(3-cyclopropyl-1H-pyrazol-5-yl)-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]acetamide
ChEMBL: CHEMBL323821
ZINC: ZINC000012354980
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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