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BioLiP

PDB CCD ID: 84T
Number of entries in BioLiP: 2
Chemical formula: C16 H25 N6 O8 P
InChI: InChI=1S/C16H25N6O8P/c1-7(2)11(24)12(25)15(26)21-31(27,28)29-4-8-3-9(23)16(30-8)22-6-20-10-13(17)18-5-19-14(10)22/h5-9,11-12,16,23-25H,3-4H2,1-2H3,(H2,17,18,19)(H2,21,26,27,28)/t8-,9-,11+,12-,16+/m0/s1
InChIKey: KHSKVNAFZAVNFC-UVIICUSPSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2CC(C)[C@H]([C@@H](C(=O)NP(=O)(O)OC[C@@H]1C[C@@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O)O
CACTVS 3.385CC(C)[C@@H](O)[C@H](O)C(=O)N[P](O)(=O)OC[C@@H]1C[C@H](O)[C@@H](O1)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.9.2CC(C)C(C(C(=O)NP(=O)(O)OCC1CC(C(O1)n2cnc3c2ncnc3N)O)O)O
CACTVS 3.385CC(C)[CH](O)[CH](O)C(=O)N[P](O)(=O)OC[CH]1C[CH](O)[CH](O1)n2cnc3c(N)ncnc23
ACDLabs 12.01O=C(NP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3)C(O)C(O)C(C)C
Name:[(2S,4S,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-oxolan-2-yl]methoxy-N-[(2S,3R)-4-methyl-2,3-bis(oxidanyl)pentanoyl]phosphonamidic acid
ZINC: ZINC000098208590
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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