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BioLiP

PDB CCD ID: BXG
Number of entries in BioLiP: 2
Chemical formula: C17 H12 Cl N3 O4
InChI: InChI=1S/C17H12ClN3O4/c1-25-11-3-5-15-13(9-11)16(6-7-19-15)20-17(22)12-8-10(21(23)24)2-4-14(12)18/h2-9H,1H3,(H,19,20,22)
InChIKey: CVTZAGCRUDYUGB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1ccc2nccc(NC(=O)c3cc(ccc3Cl)[N+]([O-])=O)c2c1
ACDLabs 12.01c1(cc(ccc1Cl)[N+]([O-])=O)C(Nc2ccnc3c2cc(cc3)OC)=O
OpenEye OEToolkits 2.0.6COc1ccc2c(c1)c(ccn2)NC(=O)c3cc(ccc3Cl)[N+](=O)[O-]
Name:2-chloro-N-(6-methoxyquinolin-4-yl)-5-nitrobenzamide
ChEMBL: CHEMBL5176512
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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