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BioLiP

PDB CCD ID: 2E5
Number of entries in BioLiP: 2
Chemical formula: C6 H9 N O7 P2
InChI: InChI=1S/C6H9NO7P2/c8-15(9,10)14-16(11,12)13-5-6-1-3-7-4-2-6/h1-4H,5H2,(H,11,12)(H2,8,9,10)
InChIKey: QYGGOAFNDFCCNJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=P(O)(O)OP(=O)(OCc1ccncc1)O
CACTVS 3.385O[P](O)(=O)O[P](O)(=O)OCc1ccncc1
OpenEye OEToolkits 1.7.6c1cnccc1COP(=O)(O)OP(=O)(O)O
Name:pyridin-4-ylmethyl trihydrogen diphosphate
ChEMBL: CHEMBL2251818
ZINC: ZINC000098208143
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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