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BioLiP

PDB CCD ID: LUG
Number of entries in BioLiP: 1
Chemical formula: C16 H13 F3 I N5 O
InChI: InChI=1S/C16H13F3IN5O/c17-10-3-2-9(15-24-25-16(26-15)22-6-5-21)14(13(10)19)23-12-4-1-8(20)7-11(12)18/h1-4,7,23H,5-6,21H2,(H,22,25)
InChIKey: FPDWDLAITHFTTP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04Ic1ccc(c(F)c1)Nc3c(F)c(F)ccc3c2nnc(o2)NCCN
OpenEye OEToolkits 1.5.0c1cc(c(cc1I)F)Nc2c(ccc(c2F)F)c3nnc(o3)NCCN
CACTVS 3.341NCCNc1oc(nn1)c2ccc(F)c(F)c2Nc3ccc(I)cc3F
Name:N-(5-{3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]phenyl}-1,3,4-oxadiazol-2-yl)ethane-1,2-diamine
ChEMBL: CHEMBL485945
DrugBank: DB08130
ZINC: ZINC000034285190
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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