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BioLiP

PDB CCD ID: Z02
Number of entries in BioLiP: 1
Chemical formula: C13 H12 N4 O3
InChI: InChI=1S/C13H12N4O3/c14-13(18)11-7-10(17(19)20)4-5-12(11)16-8-9-3-1-2-6-15-9/h1-7,16H,8H2,(H2,14,18)
InChIKey: WHRVUTPLBUMBMW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1ccnc(c1)CNc2ccc(cc2C(=O)N)[N+](=O)[O-]
CACTVS 3.370NC(=O)c1cc(ccc1NCc2ccccn2)[N+]([O-])=O
ACDLabs 12.01[O-][N+](=O)c2ccc(NCc1ncccc1)c(C(=O)N)c2
Name:5-nitro-2-[(pyridin-2-ylmethyl)amino]benzamide
ChEMBL: CHEMBL1316473
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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