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BioLiP

PDB CCD ID: 0XB
Number of entries in BioLiP: 1
Chemical formula: C12 H7 F N4 O3
InChI: InChI=1S/C12H7FN4O3/c13-7-2-1-3-8(6-7)14-10-5-4-9-11(16-20-15-9)12(10)17(18)19/h1-6,14H
InChIKey: QMETXUTZEYHEJB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(cc(c1)F)Nc2ccc3c(c2[N+](=O)[O-])non3
CACTVS 3.370[O-][N+](=O)c1c(Nc2cccc(F)c2)ccc3nonc13
ACDLabs 12.01Fc1cccc(c1)Nc2ccc3nonc3c2[N+]([O-])=O
Name:N-(3-fluorophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine
ChEMBL: CHEMBL2311962
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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