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BioLiP

PDB CCD ID: ZHX
Number of entries in BioLiP: 4
Chemical formula: C16 H21 N3 O2
InChI: InChI=1S/C16H21N3O2/c1-11(2)10-14(20)17-15-12(3)18(4)19(16(15)21)13-8-6-5-7-9-13/h5-9,11H,10H2,1-4H3,(H,17,20)
InChIKey: WBRXDBQUBLYLAD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)CC(=O)NC1=C(C)N(C)N(C1=O)c2ccccc2
OpenEye OEToolkits 2.0.7CC1=C(C(=O)N(N1C)c2ccccc2)NC(=O)CC(C)C
Name:~{N}-(1,5-dimethyl-3-oxidanylidene-2-phenyl-pyrazol-4-yl)-3-methyl-butanamide
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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