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BioLiP

PDB CCD ID: XQV
Number of entries in BioLiP: 1
Chemical formula: C21 H19 N5 O
InChI: InChI=1S/C21H19N5O/c1-2-19(27)22-16-10-6-11-17(14-16)23-21-24-20-18(12-7-13-26(20)25-21)15-8-4-3-5-9-15/h3-14H,2H2,1H3,(H,22,27)(H,23,25)
InChIKey: LFWOSNJNBDQUPD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c1(cccc(NC(CC)=O)c1)Nc3nn4cccc(c2ccccc2)c4n3
CACTVS 3.385CCC(=O)Nc1cccc(Nc2nn3cccc(c4ccccc4)c3n2)c1
OpenEye OEToolkits 2.0.7CCC(=O)Nc1cccc(c1)Nc2nc3c(cccn3n2)c4ccccc4
Name:N-{3-[(8-phenyl[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]phenyl}propanamide
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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