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BioLiP

PDB CCD ID: 0X3
Number of entries in BioLiP: 2
Chemical formula: C12 H6 Cl F N4 O3
InChI: InChI=1S/C12H6ClFN4O3/c13-6-3-7(14)5-8(4-6)15-10-2-1-9-11(17-21-16-9)12(10)18(19)20/h1-5,15H
InChIKey: CDQUJZKBRAFWNG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(c(c2c1non2)[N+](=O)[O-])Nc3cc(cc(c3)Cl)F
CACTVS 3.370[O-][N+](=O)c1c(Nc2cc(F)cc(Cl)c2)ccc3nonc13
ACDLabs 12.01Fc1cc(cc(Cl)c1)Nc2ccc3nonc3c2[N+]([O-])=O
Name:N-(3-chloro-5-fluorophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine
ChEMBL: CHEMBL2311933
ZINC: ZINC000095596639
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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