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BioLiP

PDB CCD ID: 4HW
Number of entries in BioLiP: 1
Chemical formula: C18 H16 N8
InChI: InChI=1S/C18H16N8/c19-17-24-18(23-14-9-5-2-6-10-14)25-26(17)16-11-15(20-12-21-16)22-13-7-3-1-4-8-13/h1-12H,(H,20,21,22)(H3,19,23,24,25)
InChIKey: PYFLNUFSEAXOHE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c1cc(ccc1)Nc2cc(ncn2)n3c(N)nc(n3)Nc4ccccc4
OpenEye OEToolkits 1.9.2c1ccc(cc1)Nc2cc(ncn2)n3c(nc(n3)Nc4ccccc4)N
CACTVS 3.385Nc1nc(Nc2ccccc2)nn1c3cc(Nc4ccccc4)ncn3
Name:N~3~-phenyl-1-[6-(phenylamino)pyrimidin-4-yl]-1H-1,2,4-triazole-3,5-diamine
ZINC: ZINC000200578944
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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