SEQ2FUN

BioLiP

PDB CCD ID: A1JSF
Number of entries in BioLiP: 1
Chemical formula: C32 H43 F3 N11 O14 P2
InChI: InChI=1S/C32H42F3N11O14P2/c1-15-8-18(28(51)42-17-4-2-16(3-5-17)37-11-32(33,34)35)43-31(41-15)45-7-6-44(14-45)29-24(49)22(47)19(58-29)9-56-61(52,53)60-62(54,55)57-10-20-23(48)25(50)30(59-20)46-13-40-21-26(36)38-12-39-27(21)46/h6-8,12-14,16-17,19-20,22-25,29-30,37,47-50H,2-5,9-11H2,1H3,(H4-,36,38,39,42,51,52,53,54,55)/p+1/t16-,17-,19-,20-,22-,23-,24-,25-,29-,30-/m1/s1
InChIKey: GJVNDADRBKRXQI-CCOYQQLFSA-O
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cc(nc(n1)[n+]2ccn(c2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)C(=O)NC7CCC(CC7)NCC(F)(F)F
CACTVS 3.385Cc1cc(nc(n1)[n+]2ccn(c2)[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)n5cnc6c(N)ncnc56)[C@@H](O)[C@H]3O)C(=O)N[C@@H]7CC[C@H](CC7)NCC(F)(F)F
OpenEye OEToolkits 2.0.7Cc1cc(nc(n1)[n+]2ccn(c2)[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)C(=O)NC7CCC(CC7)NCC(F)(F)F
CACTVS 3.385Cc1cc(nc(n1)[n+]2ccn(c2)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)[CH](O)[CH]3O)C(=O)N[CH]7CC[CH](CC7)NCC(F)(F)F
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})-5-[3-[4-methyl-6-[[4-[2,2,2-tris(fluoranyl)ethylamino]cyclohexyl]carbamoyl]pyrimidin-2-yl]imidazol-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).