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BioLiP

PDB CCD ID: 2RT
Number of entries in BioLiP: 1
Chemical formula: C19 H18 N6
InChI: InChI=1S/C19H18N6/c1-12-8-13(2)17(14(3)9-12)24-19-22-11-21-18(25-19)23-16-6-4-15(10-20)5-7-16/h4-9,11H,1-3H3,(H2,21,22,23,24,25)
InChIKey: SOPKWXMQSHLEKD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1cc(c(c(c1)C)Nc2ncnc(n2)Nc3ccc(cc3)C#N)C
CACTVS 3.385Cc1cc(C)c(Nc2ncnc(Nc3ccc(cc3)C#N)n2)c(C)c1
ACDLabs 12.01N#Cc1ccc(cc1)Nc2ncnc(n2)Nc3c(cc(cc3C)C)C
Name:4-({4-[(2,4,6-trimethylphenyl)amino]-1,3,5-triazin-2-yl}amino)benzonitrile
ChEMBL: CHEMBL71728
ZINC: ZINC000005930594
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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