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BioLiP

PDB CCD ID: ICW
Number of entries in BioLiP: 4
Chemical formula: C21 H22 N6
InChI: InChI=1S/C21H22N6/c1-14-12-17(16-8-9-16)23-21-24-19(25-27(14)21)10-11-20-22-18(13-26(20)2)15-6-4-3-5-7-15/h3-7,12-13,16H,8-11H2,1-2H3
InChIKey: RFRONYIRVUVCOB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Cn1cc(nc1CCc1nc2nc(cc(C)n2n1)C1CC1)c1ccccc1
OpenEye OEToolkits 2.0.7Cc1cc(nc2n1nc(n2)CCc3nc(cn3C)c4ccccc4)C5CC5
CACTVS 3.385Cn1cc(nc1CCc2nn3c(C)cc(nc3n2)C4CC4)c5ccccc5
Name:(8S)-5-cyclopropyl-7-methyl-2-[2-(1-methyl-4-phenyl-1H-imidazol-2-yl)ethyl][1,2,4]triazolo[1,5-a]pyrimidine
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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