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BioLiP

PDB CCD ID: SMP
Number of entries in BioLiP: 0
Chemical formula: C11 H16 N5 O5 P
InChI: InChI=1S/C11H16N5O5P/c1-22(18,19)20-3-7-6(17)2-8(21-7)16-5-15-9-10(12)13-4-14-11(9)16/h4-8,17H,2-3H2,1H3,(H,18,19)(H2,12,13,14)/t6-,7+,8+/m0/s1
InChIKey: YNCYIAAXFUCITC-XLPZGREQSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0C[P@@](=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)n2cnc3c2ncnc3N)O
CACTVS 3.341C[P](O)(=O)OC[CH]1O[CH](C[CH]1O)n2cnc3c(N)ncnc23
CACTVS 3.341C[P@](O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n2cnc3c(N)ncnc23
ACDLabs 10.04O=P(O)(OCC3OC(n2cnc1c(ncnc12)N)CC3O)C
OpenEye OEToolkits 1.5.0CP(=O)(O)OCC1C(CC(O1)n2cnc3c2ncnc3N)O
Name:2'-DEOXY-ADENOSINE-5'-SP-MONOMETHYLPHOSPHONATE
ZINC: ZINC000033504876
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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