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BioLiP

PDB CCD ID: Y5X
Number of entries in BioLiP: 1
Chemical formula: C12 H7 Cl F N3 O3
InChI: InChI=1S/C12H7ClFN3O3/c13-11-2-1-9(17(19)20)4-10(11)12(18)16-8-3-7(14)5-15-6-8/h1-6H,(H,16,18)
InChIKey: YYVSYARVIWSRBD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(c(cc1[N+](=O)[O-])C(=O)Nc2cc(cnc2)F)Cl
ACDLabs 12.01O=C(Nc1cc(F)cnc1)c1cc(ccc1Cl)[N+]([O-])=O
CACTVS 3.385[O-][N+](=O)c1ccc(Cl)c(c1)C(=O)Nc2cncc(F)c2
Name:2-chloro-N-(5-fluoropyridin-3-yl)-5-nitrobenzamide
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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