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BioLiP

PDB CCD ID: XVH
Number of entries in BioLiP: 1
Chemical formula: C17 H19 N3 O4
InChI: InChI=1S/C17H19N3O4/c1-4-7-24-17-11(2)8-13(10-19-17)14-6-5-12(16(21)18-3)9-15(14)20(22)23/h5-6,8-10H,4,7H2,1-3H3,(H,18,21)
InChIKey: LEQJQDFHNDFHOG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01CNC(=O)c1ccc(c2cnc(OCCC)c(C)c2)c(c1)[N+]([O-])=O
OpenEye OEToolkits 2.0.7CCCOc1c(cc(cn1)c2ccc(cc2[N+](=O)[O-])C(=O)NC)C
CACTVS 3.385CCCOc1ncc(cc1C)c2ccc(cc2[N+]([O-])=O)C(=O)NC
Name:(4M)-N-methyl-4-(5-methyl-6-propoxypyridin-3-yl)-3-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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