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BioLiP

PDB CCD ID: XWF
Number of entries in BioLiP: 1
Chemical formula: C18 H24 N4 O2
InChI: InChI=1S/C18H24N4O2/c1-11(2)22-16(20-21-17(22)23)10-24-15-7-12(3)13(9-19)8-14(15)18(4,5)6/h7-8,11H,10H2,1-6H3,(H,21,23)
InChIKey: GKEHAUWILITGHM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cc(c(cc1C#N)C(C)(C)C)OCC2=NNC(=O)N2C(C)C
ACDLabs 12.01CC(C)(C)c1cc(C#N)c(C)cc1OCC1=NNC(=O)N1C(C)C
CACTVS 3.385CC(C)N1C(=O)NN=C1COc2cc(C)c(cc2C(C)(C)C)C#N
Name:5-tert-butyl-2-methyl-4-{[5-oxo-4-(propan-2-yl)-4,5-dihydro-1H-1,2,4-triazol-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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