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BioLiP

PDB CCD ID: WFQ
Number of entries in BioLiP: 2
Chemical formula: C23 H25 N7 O3
InChI: InChI=1S/C23H25N7O3/c1-13(2)33-20-15(19(31)26-16-6-25-30-7-14(3)5-24-18(16)30)8-29-9-17(27-21(29)28-20)23-10-22(4,11-23)32-12-23/h5-9,13H,10-12H2,1-4H3,(H,26,31)/t22-,23-
InChIKey: DEQCXGYERMCXNL-YHBQERECSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)Oc1nc2nc(cn2cc1C(=O)Nc3cnn4cc(C)cnc34)C56COC(C)(C5)C6
OpenEye OEToolkits 2.0.7Cc1cnc2c(cnn2c1)NC(=O)c3cn4cc(nc4nc3OC(C)C)C56CC(C5)(OC6)C
ACDLabs 12.01Cc1cn2ncc(NC(=O)c3cn4cc(nc4nc3OC(C)C)C34CC(C)(C3)OC4)c2nc1
Name:(4S)-2-[(1R,4s)-1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl]-N-[(8S)-6-methylpyrazolo[1,5-a]pyrimidin-3-yl]-7-[(propan-2-yl)oxy]imidazo[1,2-a]pyrimidine-6-carboxamide
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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