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BioLiP

PDB CCD ID: 87R
Number of entries in BioLiP: 6
Chemical formula: C18 H17 F3 N4 O2
InChI: InChI=1S/C18H17F3N4O2/c1-3-15(12-4-6-13(7-5-12)27-18(19,20)21)24-17(26)14-9-23-25-10-11(2)8-22-16(14)25/h4-10,15H,3H2,1-2H3,(H,24,26)/t15-/m1/s1
InChIKey: CXEGBNQZVKLHTO-OAHLLOKOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC[CH](NC(=O)c1cnn2cc(C)cnc12)c3ccc(OC(F)(F)F)cc3
OpenEye OEToolkits 2.0.6CCC(c1ccc(cc1)OC(F)(F)F)NC(=O)c2cnn3c2ncc(c3)C
OpenEye OEToolkits 2.0.6CC[C@H](c1ccc(cc1)OC(F)(F)F)NC(=O)c2cnn3c2ncc(c3)C
CACTVS 3.385CC[C@@H](NC(=O)c1cnn2cc(C)cnc12)c3ccc(OC(F)(F)F)cc3
Name:6-methyl-N-[(1R)-1-[4-(trifluoromethyloxy)phenyl]propyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
ChEMBL: CHEMBL4059831
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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