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BioLiP

PDB CCD ID: J3R
Number of entries in BioLiP: 1
Chemical formula: C10 H10 N4 O5
InChI: InChI=1S/C10H10N4O5/c1-13(5-4-8(15)16)6-2-3-7(14(17)18)10-9(6)11-19-12-10/h2-3H,4-5H2,1H3,(H,15,16)
InChIKey: SPMMNZGTRNFEDD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN(CCC(=O)O)c1ccc(c2c1non2)[N+](=O)[O-]
CACTVS 3.385CN(CCC(O)=O)c1ccc(c2nonc12)[N+]([O-])=O
Name:3-[methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propanoic acid
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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