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BioLiP

PDB CCD ID: VWX
Number of entries in BioLiP: 2
Chemical formula: C20 H27 N9 O20 P4
InChI: InChI=1S/C20H27N9O20P4/c21-15-9-16(23-3-22-15)28(5-26-9)19-13(32)11(30)7(45-19)1-43-51(37,38)47-14-12(31)8(2-44-52(39,40)49-53(41,42)48-50(34,35)36)46-20(14)29-6-27-10-17(29)24-4-25-18(10)33/h3-8,11-14,19-20,30-32H,1-2H2,(H,37,38)(H,39,40)(H,41,42)(H2,21,22,23)(H,24,25,33)(H2,34,35,36)/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1
InChIKey: SWVKSPSEHJCWAI-XPWFQUROSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O[C@@H]4[C@@H]([C@H](O[C@H]4n5cnc6c5N=CNC6=O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)O)N
CACTVS 3.385Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[CH]4[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O[CH]4n5cnc6C(=O)NC=Nc56)[CH](O)[CH]3O
OpenEye OEToolkits 2.0.7c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OC4C(C(OC4n5cnc6c5N=CNC6=O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)O)N
CACTVS 3.385Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[C@@H]4[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O[C@H]4n5cnc6C(=O)NC=Nc56)[C@@H](O)[C@H]3O
Name:[[(2~{R},3~{R},4~{R},5~{R})-4-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-3-oxidanyl-5-(6-oxidanylidene-1~{H}-purin-9-yl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
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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