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BioLiP

PDB CCD ID: KK7
Number of entries in BioLiP: 2
Chemical formula: C15 H13 N5 O
InChI: InChI=1S/C15H13N5O/c1-20-10-17-19-14(20)11-5-4-6-12(9-11)18-15(21)13-7-2-3-8-16-13/h2-10H,1H3,(H,18,21)
InChIKey: KMUXXLWWJGMJFW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cn1cnnc1c2cccc(c2)NC(=O)c3ccccn3
CACTVS 3.385Cn1cnnc1c2cccc(NC(=O)c3ccccn3)c2
ACDLabs 12.01c3nc(C(Nc2cc(c1n(cnn1)C)ccc2)=O)ccc3
Name:N-[3-(4-methyl-4H-1,2,4-triazol-3-yl)phenyl]pyridine-2-carboxamide
ZINC: ZINC000031125080
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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