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BioLiP

PDB CCD ID: X96
Number of entries in BioLiP: 1
Chemical formula: C15 H16 N4 O3
InChI: InChI=1S/C15H16N4O3/c16-8-10-1-3-11(4-2-10)9-18-14-6-5-12(19(21)22)7-13(14)15(17)20/h1-7,18H,8-9,16H2,(H2,17,20)
InChIKey: HSKWJUIRLWHLHC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370NCc1ccc(CNc2ccc(cc2C(N)=O)[N+]([O-])=O)cc1
ACDLabs 12.01[O-][N+](=O)c2ccc(NCc1ccc(cc1)CN)c(c2)C(=O)N
OpenEye OEToolkits 1.7.0c1cc(ccc1CN)CNc2ccc(cc2C(=O)N)[N+](=O)[O-]
Name:2-{[4-(aminomethyl)benzyl]amino}-5-nitrobenzamide
ZINC: ZINC000095920762
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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