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BioLiP

PDB CCD ID: X4B
Number of entries in BioLiP: 1
Chemical formula: C13 H11 Cl N4 O3
InChI: InChI=1S/C13H11ClN4O3/c14-10-5-11(17-7-8-2-1-3-16-6-8)9(13(15)19)4-12(10)18(20)21/h1-6,17H,7H2,(H2,15,19)
InChIKey: JDBYILINKOTBAJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1cc(cnc1)CNc2cc(c(cc2C(=O)N)[N+](=O)[O-])Cl
ACDLabs 12.01[O-][N+](=O)c2c(Cl)cc(NCc1cccnc1)c(C(=O)N)c2
CACTVS 3.370NC(=O)c1cc(c(Cl)cc1NCc2cccnc2)[N+]([O-])=O
Name:4-chloro-5-nitro-2-[(pyridin-3-ylmethyl)amino]benzamide
ChEMBL: CHEMBL1725944
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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