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BioLiP

PDB CCD ID: X73
Number of entries in BioLiP: 1
Chemical formula: C13 H11 Cl N4 O3
InChI: InChI=1S/C13H11ClN4O3/c14-12-4-1-8(7-17-12)6-16-11-3-2-9(18(20)21)5-10(11)13(15)19/h1-5,7,16H,6H2,(H2,15,19)
InChIKey: RLTGDIGMSOHYGA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1cc(c(cc1[N+](=O)[O-])C(=O)N)NCc2ccc(nc2)Cl
CACTVS 3.370NC(=O)c1cc(ccc1NCc2ccc(Cl)nc2)[N+]([O-])=O
ACDLabs 12.01Clc1ncc(cc1)CNc2ccc([N+]([O-])=O)cc2C(=O)N
Name:2-{[(6-chloropyridin-3-yl)methyl]amino}-5-nitrobenzamide
ZINC: ZINC000095920674
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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