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BioLiP

PDB CCD ID: HRL
Number of entries in BioLiP: 1
Chemical formula: C15 H14 N2 O5
InChI: InChI=1S/C15H14N2O5/c1-22-13-5-3-2-4-9(13)7-16-12-8-17-11(15(20)21)6-10(12)14(18)19/h2-6,8,16H,7H2,1H3,(H,18,19)(H,20,21)
InChIKey: RQJVIWJRWILRPU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1ccccc1CNc2cnc(cc2C(O)=O)C(O)=O
OpenEye OEToolkits 2.0.7COc1ccccc1CNc2cnc(cc2C(=O)O)C(=O)O
Name:5-((2-methoxybenzyl)amino)pyridine-2,4-dicarboxylic 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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