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BioLiP

PDB CCD ID: 5HG
Number of entries in BioLiP: 2
Chemical formula: C8 H12 N5 O4 P
InChI: InChI=1S/C8H12N5O4P/c9-7-6-8(11-3-10-7)13(4-12-6)1-2-17-5-18(14,15)16/h3-4H,1-2,5H2,(H2,9,10,11)(H2,14,15,16)
InChIKey: SUPKOOSCJHTBAH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=P(O)(O)COCCn1c2ncnc(c2nc1)N
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)CCOCP(=O)(O)O)N
CACTVS 3.341Nc1ncnc2n(CCOC[P](O)(O)=O)cnc12
Name:{[2-(6-AMINO-9H-PURIN-9-YL)ETHOXY]METHYL}PHOSPHONIC ACID
ChEMBL: CHEMBL484
DrugBank: DB13868
ZINC: ZINC000021297308
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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