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BioLiP

PDB CCD ID: E66
Number of entries in BioLiP: 2
Chemical formula: C23 H33 N7 O
InChI: InChI=1S/C23H33N7O/c1-23(2,3)18-8-6-17(7-9-18)15-24-21-26-22-25-19(16-29-10-12-31-13-11-29)14-20(28(4)5)30(22)27-21/h6-9,14H,10-13,15-16H2,1-5H3,(H,24,27)
InChIKey: RFOXHOSYULBELK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)(C)c1ccc(cc1)CNc2nc3nc(cc(n3n2)N(C)C)CN4CCOCC4
ACDLabs 12.01CC(C)(C)c1ccc(cc1)CNc1nc2nc(CN3CCOCC3)cc(N(C)C)n2n1
CACTVS 3.385CN(C)c1cc(CN2CCOCC2)nc3nc(NCc4ccc(cc4)C(C)(C)C)nn13
Name:(8S)-N~2~-[(4-tert-butylphenyl)methyl]-N~7~,N~7~-dimethyl-5-[(morpholin-4-yl)methyl][1,2,4]triazolo[1,5-a]pyrimidine-2,7-diamine
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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