SEQ2FUN

BioLiP

PDB CCD ID: TGB
Number of entries in BioLiP: 2
Chemical formula: C18 H23 N6 O13 P3 S
InChI: InChI=1S/C18H23N6O13P3S/c1-20-10-5-3-2-4-9(10)18(26)35-14-11(6-33-38(27,28)36-39(29,30)37-40(31,32)41)34-17(13(14)25)24-8-23-12-15(19)21-7-22-16(12)24/h2-5,7-8,11,13-14,17,20,25H,6H2,1H3,(H,27,28)(H,29,30)(H2,19,21,22)(H2,31,32,41)/t11-,13-,14-,17-/m1/s1
InChIKey: MAHRZZRRCDZDJN-LSCFUAHRSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CNc1ccccc1C(=O)O[C@@H]2[C@H](O[C@H]([C@@H]2O)n3cnc4c3ncnc4N)COP(=O)(O)OP(=O)(O)OP(=O)(O)S
CACTVS 3.385CNc1ccccc1C(=O)O[CH]2[CH](O)[CH](O[CH]2CO[P](O)(=O)O[P](O)(=O)O[P](O)(S)=O)n3cnc4c(N)ncnc34
CACTVS 3.385CNc1ccccc1C(=O)O[C@H]2[C@@H](O)[C@@H](O[C@@H]2CO[P](O)(=O)O[P](O)(=O)O[P](O)(S)=O)n3cnc4c(N)ncnc34
OpenEye OEToolkits 2.0.7CNc1ccccc1C(=O)OC2C(OC(C2O)n3cnc4c3ncnc4N)COP(=O)(O)OP(=O)(O)OP(=O)(O)S
Name:[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3-[2-(methylamino)phenyl]carbonyloxy-4-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-sulfanyl-phosphinic acid
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).