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BioLiP

PDB CCD ID: UOZ
Number of entries in BioLiP: 8
Chemical formula: C21 H27 N5 O13 P2
InChI: InChI=1S/C21H27N5O13P2/c22-18-15-20(24-9-23-18)26(19(25-15)10-4-2-1-3-5-10)14-6-11(27)12(37-14)7-35-40(31,32)39-41(33,34)36-8-13-16(28)17(29)21(30)38-13/h1-5,9,11-14,16-17,21,27-30H,6-8H2,(H,31,32)(H,33,34)(H2,22,23,24)/t11-,12+,13+,14+,16+,17-,21+/m0/s1
InChIKey: HDAKJMFIHMDGRC-SXAIUVOJSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Nc1ncnc2n([CH]3C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH](O)[CH](O)[CH]4O)O3)c(nc12)c5ccccc5
OpenEye OEToolkits 2.0.7c1ccc(cc1)c2nc3c(ncnc3n2[C@H]4C[C@@H]([C@H](O4)COP(=O)(O)OP(=O)(O)OC[C@@H]5[C@H]([C@@H]([C@@H](O5)O)O)O)O)N
OpenEye OEToolkits 2.0.7c1ccc(cc1)c2nc3c(ncnc3n2C4CC(C(O4)COP(=O)(O)OP(=O)(O)OCC5C(C(C(O5)O)O)O)O)N
CACTVS 3.385Nc1ncnc2n([C@H]3C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]4O[C@@H](O)[C@@H](O)[C@@H]4O)O3)c(nc12)c5ccccc5
ACDLabs 12.01OC1C(COP(=O)(O)OP(=O)(O)OCC2OC(CC2O)n2c3ncnc(N)c3nc2c2ccccc2)OC(O)C1O
Name:[(2R,3S,5R)-5-(6-amino-8-phenyl-9H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl [(2R,3S,4S,5R)-3,4,5-trihydroxyoxolan-2-yl]methyl dihydrogen diphosphate (non-preferred name)
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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