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BioLiP

PDB CCD ID: OBR
Number of entries in BioLiP: 2
Chemical formula: C13 H11 F5 N4 S
InChI: InChI=1S/C13H11F5N4S/c1-9-8-12(22-7-6-19-13(22)20-9)21-10-2-4-11(5-3-10)23(14,15,16,17)18/h2-8,21H,1H3
InChIKey: WQQKDMYAYLYJLV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01FS(F)(F)(F)(F)c1ccc(cc1)Nc1cc(C)nc2nccn12
CACTVS 3.385Cc1cc(Nc2ccc(cc2)[S](F)(F)(F)(F)F)n3ccnc3n1
OpenEye OEToolkits 2.0.7Cc1cc(n2ccnc2n1)Nc3ccc(cc3)S(F)(F)(F)(F)F
Name:(4R)-7-methyl-N-[4-(pentafluoro-lambda~6~-sulfanyl)phenyl]imidazo[1,2-a]pyrimidin-5-amine
ZINC: ZINC000199130622
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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