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BioLiP

PDB CCD ID: JDA
Number of entries in BioLiP: 3
Chemical formula: C23 H24 N6
InChI: InChI=1S/C23H24N6/c1-16(2)20-6-4-5-7-21(20)23-24-14-17(3)22(27-23)25-15-18-8-10-19(11-9-18)29-13-12-26-28-29/h4-14,16H,15H2,1-3H3,(H,24,25,27)
InChIKey: VUIRVWPJNKZOSS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)c1ccccc1c2ncc(C)c(NCc3ccc(cc3)n4ccnn4)n2
OpenEye OEToolkits 2.0.7Cc1cnc(nc1NCc2ccc(cc2)n3ccnn3)c4ccccc4C(C)C
Name:5-methyl-2-(2-propan-2-ylphenyl)-~{N}-[[4-(1,2,3-triazol-1-yl)phenyl]methyl]pyrimidin-4-amine
ChEMBL: CHEMBL3182437
ZINC: ZINC000098023188
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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