SEQ2FUN

BioLiP

PDB CCD ID: V0I
Number of entries in BioLiP: 0
Chemical formula: C26 H35 N13 O8 S
InChI: InChI=1S/C26H35N13O8S/c1-36(2)48(44,45)34-7-12-17(40)20(43)26(46-12)39-14(35-16-22(28)30-10-32-24(16)39)5-4-6-37(3)8-13-18(41)19(42)25(47-13)38-11-33-15-21(27)29-9-31-23(15)38/h9-13,17-20,25-26,34,40-43H,6-8H2,1-3H3,(H2,27,29,31)(H2,28,30,32)/t12-,13+,17-,18-,19-,20-,25+,26+/m1/s1
InChIKey: LGNKFLUWHXMZRD-YPYLWAKUSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN(C)S(=O)(=O)NCC1C(C(C(O1)n2c(nc3c2ncnc3N)C#CCN(C)CC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O
OpenEye OEToolkits 2.0.7CN(C)S(=O)(=O)NC[C@@H]1[C@H]([C@H]([C@@H](O1)n2c(nc3c2ncnc3N)C#CCN(C)C[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O
CACTVS 3.385CN(C)[S](=O)(=O)NC[CH]1O[CH]([CH](O)[CH]1O)n2c(nc3c(N)ncnc23)C#CCN(C)C[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56
CACTVS 3.385CN(C)[S](=O)(=O)NC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2c(nc3c(N)ncnc23)C#CCN(C)C[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56
Name:8-[3-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-methyl-amino]prop-1-ynyl]-6-azanyl-9-[(2~{R},3~{R},4~{S},5~{R})-5-[(dimethylsulfamoylamino)methyl]-3,4-bis(oxidanyl)oxolan-2-yl]purine
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).