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BioLiP

PDB CCD ID: REK
Number of entries in BioLiP: 3
Chemical formula: C13 H19 N6 O7 P
InChI: InChI=1S/C13H19N6O7P/c1-7(3-19-5-17-10-11(14)15-4-16-12(10)19)26-6-27(24,25)18-8(13(22)23)2-9(20)21/h4-5,7-8H,2-3,6H2,1H3,(H,20,21)(H,22,23)(H2,14,15,16)(H2,18,24,25)/t7-,8-/m1/s1
InChIKey: YBOHKRVDTZQCCV-HTQZYQBOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[CH](Cn1cnc2c(N)ncnc12)OC[P](O)(=O)N[CH](CC(O)=O)C(O)=O
OpenEye OEToolkits 2.0.7C[C@H](Cn1cnc2c1ncnc2N)OCP(=O)(N[C@H](CC(=O)O)C(=O)O)O
CACTVS 3.385C[C@H](Cn1cnc2c(N)ncnc12)OC[P](O)(=O)N[C@H](CC(O)=O)C(O)=O
OpenEye OEToolkits 2.0.7CC(Cn1cnc2c1ncnc2N)OCP(=O)(NC(CC(=O)O)C(=O)O)O
Name:D-Aspartate Tenofovir;
(2~{R})-2-[[[(2~{R})-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-oxidanyl-phosphoryl]amino]butanedioic acid
ChEMBL: CHEMBL4782555
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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