SEQ2FUN

BioLiP

PDB CCD ID: 3YQ
Number of entries in BioLiP: 2
Chemical formula: C7 H12 N2 O6 P2
InChI: InChI=1S/C7H12N2O6P2/c1-5-3-2-4-8-6(5)9-7(16(10,11)12)17(13,14)15/h2-4,7H,1H3,(H,8,9)(H2,10,11,12)(H2,13,14,15)
InChIKey: NAIJOBGUXRHQJW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1cccnc1NC([P](O)(O)=O)[P](O)(O)=O
ACDLabs 12.01O=P(O)(O)C(Nc1ncccc1C)P(=O)(O)O
OpenEye OEToolkits 1.7.6Cc1cccnc1NC(P(=O)(O)O)P(=O)(O)O
Name:{[(3-methylpyridin-2-yl)amino]methanediyl}bis(phosphonic acid)
ChEMBL: CHEMBL55140
ZINC: ZINC000013473668
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).