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BioLiP

PDB CCD ID: E5B
Number of entries in BioLiP: 2
Chemical formula: C21 H28 N6 O2
InChI: InChI=1S/C21H28N6O2/c1-21(2,3)16-6-4-15(5-7-16)13-22-19-24-20-23-17(12-18(28)27(20)25-19)14-26-8-10-29-11-9-26/h4-7,12H,8-11,13-14H2,1-3H3,(H2,22,23,24,25)
InChIKey: RPOXTKKWAOVEIJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)(C)c1ccc(cc1)CNc2nc3n(n2)C(=O)C=C(N3)CN4CCOCC4
ACDLabs 12.01CC(C)(C)c1ccc(cc1)CNc1nc2NC(CN3CCOCC3)=CC(=O)n2n1
CACTVS 3.385CC(C)(C)c1ccc(CNc2nn3C(=O)C=C(CN4CCOCC4)Nc3n2)cc1
Name:(8R)-2-{[(4-tert-butylphenyl)methyl]amino}-5-[(morpholin-4-yl)methyl][1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one
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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