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BioLiP

PDB CCD ID: ZJ3
Number of entries in BioLiP: 2
Chemical formula: C25 H26 F3 N5 O16 P2
InChI: InChI=1S/C25H26F3N5O16P2/c26-25(27,28)11-4-15(34)46-12-3-9(1-2-10(11)12)45-24-20(38)18(36)14(48-24)6-44-51(41,42)49-50(39,40)43-5-13-17(35)19(37)23(47-13)33-8-32-16-21(29)30-7-31-22(16)33/h1-4,7-8,13-14,17-20,23-24,35-38H,5-6H2,(H,39,40)(H,41,42)(H2,29,30,31)/t13-,14-,17-,18-,19-,20-,23-,24+/m1/s1
InChIKey: JNMHMJORTGCLAH-IPSZZCKZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]4O[C@H](Oc5ccc6c(OC(=O)C=C6C(F)(F)F)c5)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O
CACTVS 3.385Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH](Oc5ccc6c(OC(=O)C=C6C(F)(F)F)c5)[CH](O)[CH]4O)[CH](O)[CH]3O
OpenEye OEToolkits 2.0.7c1cc2c(cc1O[C@@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)OC(=O)C=C2C(F)(F)F
OpenEye OEToolkits 2.0.7c1cc2c(cc1OC3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)OC(=O)C=C2C(F)(F)F
ACDLabs 12.01Nc1ncnc2c1ncn2C1OC(COP(=O)(O)OP(=O)(O)OCC2OC(Oc3cc4OC(=O)C=C(c4cc3)C(F)(F)F)C(O)C2O)C(O)C1O
Name:[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,3S,4R,5R)-3,4-dihydroxy-5-{[2-oxo-4-(trifluoromethyl)-2H-1-benzopyran-7-yl]oxy}oxolan-2-yl]methyl dihydrogen diphosphate
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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