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BioLiP

PDB CCD ID: 1DF
Number of entries in BioLiP: 18
Chemical formula: C8 H7 N O6
InChI: InChI=1S/C8H7NO6/c1-15-6-3-4(8(11)12)2-5(7(6)10)9(13)14/h2-3,10H,1H3,(H,11,12)
InChIKey: AEDVAGWYAKIOIM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01[O-][N+](=O)c1cc(cc(OC)c1O)C(=O)O
CACTVS 3.385COc1cc(cc(c1O)[N+]([O-])=O)C(O)=O
OpenEye OEToolkits 1.7.6COc1cc(cc(c1O)[N+](=O)[O-])C(=O)O
Name:4-hydroxy-3-methoxy-5-nitrobenzoic acid
ZINC: ZINC000037011453
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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