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BioLiP

PDB CCD ID: G4E
Number of entries in BioLiP: 1
Chemical formula: C21 H19 N5 O
InChI: InChI=1S/C21H19N5O/c1-14-4-3-5-19(15(14)2)23-21-24-20(25-26-21)16-6-8-17(9-7-16)27-18-10-12-22-13-11-18/h3-13H,1-2H3,(H2,23,24,25,26)
InChIKey: FRUZWHLTFSTCFH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1cccc(c1C)Nc2[nH]c(nn2)c3ccc(cc3)Oc4ccncc4
CACTVS 3.385Cc1cccc(Nc2[nH]c(nn2)c3ccc(Oc4ccncc4)cc3)c1C
Name:~{N}-(2,3-dimethylphenyl)-5-(4-pyridin-4-yloxyphenyl)-4~{H}-1,2,4-triazol-3-amine
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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