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BioLiP

PDB CCD ID: 2E7
Number of entries in BioLiP: 2
Chemical formula: C6 H8 Cl N O7 P2
InChI: InChI=1S/C6H8ClNO7P2/c7-6-2-1-5(3-8-6)4-14-17(12,13)15-16(9,10)11/h1-3H,4H2,(H,12,13)(H2,9,10,11)
InChIKey: HWMZLVMBHKPTHS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O[P](O)(=O)O[P](O)(=O)OCc1ccc(Cl)nc1
ACDLabs 12.01Clc1ncc(cc1)COP(=O)(O)OP(=O)(O)O
OpenEye OEToolkits 1.7.6c1cc(ncc1COP(=O)(O)OP(=O)(O)O)Cl
Name:(6-chloropyridin-3-yl)methyl trihydrogen diphosphate
ChEMBL: CHEMBL2251820
ZINC: ZINC000098208145
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)(download the PDF file).
  • 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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