SEQ2FUN

BioLiP

PDB CCD ID: A1IJB
Number of entries in BioLiP: 18
Chemical formula: C21 H27 N10 O9 P S
InChI: InChI=1S/C21H27N10O9PS/c1-42-3-9-15(14(34)21(39-9)31-7-29-11-17(23)25-5-27-19(11)31)40-41(35,36)37-2-8-12(32)13(33)20(38-8)30-6-28-10-16(22)24-4-26-18(10)30/h4-9,12-15,20-21,32-34H,2-3H2,1H3,(H,35,36)(H2,22,24,26)(H2,23,25,27)/t8-,9-,12-,13-,14-,15-,20-,21-/m1/s1
InChIKey: NNWVUANIXUHJMY-NAGRZYTCSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CSC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O
CACTVS 3.385CSC[CH]1O[CH]([CH](O)[CH]1O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc34)n5cnc6c(N)ncnc56
CACTVS 3.385CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34)n5cnc6c(N)ncnc56
OpenEye OEToolkits 2.0.7CSCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O
Name:[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl [(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-2-(methylsulfanylmethyl)-4-oxidanyl-oxolan-3-yl] 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).