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BioLiP

PDB CCD ID: EMA
Number of entries in BioLiP: 4
Chemical formula: C8 H14 N5 O10 P3
InChI: InChI=1S/C8H14N5O10P3/c9-7-6-8(11-3-10-7)13(4-12-6)1-2-21-5-24(14,15)22-26(19,20)23-25(16,17)18/h3-4H,1-2,5H2,(H,14,15)(H,19,20)(H2,9,10,11)(H2,16,17,18)
InChIKey: MELHEUHXJKQZNC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341Nc1ncnc2n(CCOC[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)cnc12
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)CCOCP(=O)(O)OP(=O)(O)OP(=O)(O)O)N
CACTVS 3.341Nc1ncnc2n(CCOC[P@@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)cnc12
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)CCOC[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)N
Name:(ADENIN-9-YL-ETHOXYMETHYL)-HYDROXYPHOSPHINYL-DIPHOSPHATE;
9-(2-PHOSPHONYLMETHOXYETHYL)ADENINE DIPHOSPHATE
ChEMBL: CHEMBL1162433
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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