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BioLiP

PDB CCD ID: Y5F
Number of entries in BioLiP: 1
Chemical formula: C13 H7 Cl N4 O3
InChI: InChI=1S/C13H7ClN4O3/c14-12-2-1-10(18(20)21)4-11(12)13(19)17-9-3-8(5-15)6-16-7-9/h1-4,6-7H,(H,17,19)
InChIKey: QDJGFGPMRNZDNJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385[O-][N+](=O)c1ccc(Cl)c(c1)C(=O)Nc2cncc(c2)C#N
ACDLabs 12.01O=C(Nc1cc(cnc1)C#N)c1cc(ccc1Cl)[N+]([O-])=O
OpenEye OEToolkits 2.0.7c1cc(c(cc1[N+](=O)[O-])C(=O)Nc2cc(cnc2)C#N)Cl
Name:2-chloro-N-(5-cyanopyridin-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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