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BioLiP

PDB CCD ID: XJR
Number of entries in BioLiP: 2
Chemical formula: C20 H21 N3 O4
InChI: InChI=1S/C20H21N3O4/c1-14-19(20(25)23(22(14)2)15-7-5-4-6-8-15)21-18(24)13-27-17-11-9-16(26-3)10-12-17/h4-12H,13H2,1-3H3,(H,21,24)
InChIKey: KFGTZDFVOVOTTI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1=C(C(=O)N(N1C)c2ccccc2)NC(=O)COc3ccc(cc3)OC
CACTVS 3.385COc1ccc(OCC(=O)NC2=C(C)N(C)N(C2=O)c3ccccc3)cc1
Name:N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-2-(4-methoxyphenoxy)acetamide;
N-(1,5-dimethyl-3-oxidanylidene-2-phenyl-pyrazol-4-yl)-2-(4-methoxyphenoxy)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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