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BioLiP

PDB CCD ID: KB6
Number of entries in BioLiP: 4
Chemical formula: C21 H17 F N2 O2
InChI: InChI=1S/C21H17FN2O2/c1-14-19(24-21(26-14)15-6-8-18(22)9-7-15)10-11-25-20-12-16-4-2-3-5-17(16)13-23-20/h2-9,12-13H,10-11H2,1H3
InChIKey: FMBOBXXAORGVDA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c(nc(o1)c2ccc(cc2)F)CCOc3cc4ccccc4cn3
ACDLabs 12.01Fc1ccc(cc1)c1nc(CCOc2cc3ccccc3cn2)c(C)o1
CACTVS 3.385Cc1oc(nc1CCOc2cc3ccccc3cn2)c4ccc(F)cc4
Name:3-{2-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy}isoquinoline
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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