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BioLiP

PDB CCD ID: IKL
Number of entries in BioLiP: 3
Chemical formula: C20 H22 N4 O2
InChI: InChI=1S/C20H22N4O2/c1-13-11-14(2)24(22-13)16-9-7-15(8-10-16)12-19(25)21-20-17-5-3-4-6-18(17)26-23-20/h7-11H,3-6,12H2,1-2H3,(H,21,23,25)
InChIKey: JLOZOJOKMPVYPJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cc(n(n1)c2ccc(cc2)CC(=O)Nc3c4c(on3)CCCC4)C
CACTVS 3.385Cc1cc(C)n(n1)c2ccc(CC(=O)Nc3noc4CCCCc34)cc2
Name:2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-~{N}-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)ethanamide
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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