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BioLiP

PDB CCD ID: 5EA
Number of entries in BioLiP: 2
Chemical formula: C20 H19 F3 I N5 O2
InChI: InChI=1S/C20H19F3IN5O2/c21-14-3-2-13(18(17(14)23)26-16-4-1-12(24)11-15(16)22)19-27-28-20(31-19)25-5-6-29-7-9-30-10-8-29/h1-4,11,26H,5-10H2,(H,25,28)
InChIKey: LZZYEMSEMRUPIM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(c(cc1I)F)Nc2c(ccc(c2F)F)c3nnc(o3)NCCN4CCOCC4
ACDLabs 10.04Ic1ccc(c(F)c1)Nc2c(F)c(F)ccc2c3nnc(o3)NCCN4CCOCC4
CACTVS 3.341Fc1ccc(c(Nc2ccc(I)cc2F)c1F)c3oc(NCCN4CCOCC4)nn3
Name:5-{3,4-DIFLUORO-2-[(2-FLUORO-4-IODOPHENYL)AMINO]PHENYL}-N-(2-MORPHOLIN-4-YLETHYL)-1,3,4-OXADIAZOL-2-AMINE
ChEMBL: CHEMBL485964
ZINC: ZINC000033246138
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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