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BioLiP

PDB CCD ID: Y9F
Number of entries in BioLiP: 1
Chemical formula: C17 H21 N3 O2
InChI: InChI=1S/C17H21N3O2/c1-11-7-15(14(17(2,3)4)8-12(11)9-18)22-10-13-5-6-16(21)20-19-13/h7-8H,5-6,10H2,1-4H3,(H,20,21)
InChIKey: QTHRCRHQWVPLAE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1cc(OCC2=NNC(=O)CC2)c(cc1C#N)C(C)(C)C
OpenEye OEToolkits 2.0.7Cc1cc(c(cc1C#N)C(C)(C)C)OCC2=NNC(=O)CC2
ACDLabs 12.01CC(C)(C)c1cc(C#N)c(C)cc1OCC=1CCC(=O)NN=1
Name:5-tert-butyl-2-methyl-4-[(6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)methoxy]benzonitrile
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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