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BioLiP

PDB CCD ID: C8O
Number of entries in BioLiP: 2
Chemical formula: C9 H11 N3 O4
InChI: InChI=1S/C9H11N3O4/c10-3-4-11-8-2-1-6(12(15)16)5-7(8)9(13)14/h1-2,5,11H,3-4,10H2,(H,13,14)
InChIKey: PGIQBPZLZVDGHP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc(c(cc1[N+](=O)[O-])C(=O)O)NCCN
CACTVS 3.385NCCNc1ccc(cc1C(O)=O)[N+]([O-])=O
Name:2-(2-azanylethylamino)-5-nitro-benzoic acid
ZINC: ZINC000004313545
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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