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BioLiP

PDB CCD ID: A1A7T
Number of entries in BioLiP: 8
Chemical formula: C25 H30 N7 O14 P2 S
InChI: InChI=1S/C25H29N7O14P2S/c26-21-16-22(28-10-27-21)32(11-29-16)25-20(36)18(34)14(45-25)9-43-48(40,41)46-47(38,39)42-8-13-17(33)19(35)24(44-13)31-5-1-3-12(7-31)30-23(37)15-4-2-6-49-15/h1-7,10-11,13-14,17-20,24-25,33-36H,8-9H2,(H4-,26,27,28,30,37,38,39,40,41)/p+1/t13-,14-,17-,18-,19-,20-,24-,25-/m1/s1
InChIKey: DPLWQOAIFYMWQG-DLOVRGRYSA-O
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]([C@H](O)[C@@H]4O)[n+]5cccc(NC(=O)c6sccc6)c5)[C@@H](O)[C@H]3O
OpenEye OEToolkits 2.0.7c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)O)O)NC(=O)c6cccs6
OpenEye OEToolkits 2.0.7c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O)NC(=O)c6cccs6
CACTVS 3.385Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)[n+]5cccc(NC(=O)c6sccc6)c5)[CH](O)[CH]3O
ACDLabs 14.52O=C(Nc1ccc[n+](c1)C1OC(COP(=O)(O)OP(=O)(O)OCC2OC(n3cnc4c(N)ncnc43)C(O)C2O)C(O)C1O)c1cccs1
Name:[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-3,4-bis(oxidanyl)-5-[3-(thiophen-2-ylcarbonylamino)pyridin-1-yl]oxolan-2-yl]methyl 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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