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BioLiP

PDB CCD ID: UM8
Number of entries in BioLiP: 1
Chemical formula: C19 H19 N5 O
InChI: InChI=1S/C19H19N5O/c1-24-12-18(22-23-24)17-11-14(19(25)21-15-7-8-15)10-16(20-17)9-13-5-3-2-4-6-13/h2-6,10-12,15H,7-9H2,1H3,(H,21,25)
InChIKey: NUQGANYMFKALLD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cn1cc(nn1)c2cc(cc(Cc3ccccc3)n2)C(=O)NC4CC4
OpenEye OEToolkits 2.0.7Cn1cc(nn1)c2cc(cc(n2)Cc3ccccc3)C(=O)NC4CC4
Name:2-benzyl-N-cyclopropyl-6-(1-methyl-1H-1,2,3-triazol-4-yl)isonicotinamide;
~{N}-cyclopropyl-2-(1-methyl-1,2,3-triazol-4-yl)-6-(phenylmethyl)pyridine-4-carboxamide
ChEMBL: CHEMBL4853265
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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