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BioLiP

PDB CCD ID: 8TG
Number of entries in BioLiP: 1
Chemical formula: C10 H7 Br N2 O3
InChI: InChI=1S/C10H7BrN2O3/c1-12-8-5-7(11)9(13(15)16)4-6(8)2-3-10(12)14/h2-5H,1H3
InChIKey: ZYACETWEXNRZQM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01N1(C)C(=O)C=Cc2c1cc(c(c2)[N+]([O-])=O)Br
CACTVS 3.385CN1C(=O)C=Cc2cc(c(Br)cc12)[N+]([O-])=O
OpenEye OEToolkits 2.0.6CN1c2cc(c(cc2C=CC1=O)[N+](=O)[O-])Br
Name:7-bromo-1-methyl-6-nitroquinolin-2(1H)-one
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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