SEQ2FUN

BioLiP

PDB CCD ID: A1EL3
Number of entries in BioLiP: 1
Chemical formula: C25 H35 N11 O11 P S
InChI: InChI=1S/C25H34N11O11PS/c1-49(3-2-10(26)25(40)41)5-12-18(17(39)24(46-12)36-9-34-14-20(28)30-7-32-22(14)36)47-48(42,43)44-4-11-15(37)16(38)23(45-11)35-8-33-13-19(27)29-6-31-21(13)35/h6-12,15-18,23-24,37-39H,2-5,26H2,1H3,(H5-,27,28,29,30,31,32,40,41,42,43)/p+1/t10-,11+,12+,15+,16+,17+,18+,23+,24+,49+/m0/s1
InChIKey: AKDVTEPPXUCZRD-YBZFFHRHSA-O
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[S@+](CC[C@@H](C(=O)O)N)C[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 3.385C[S+](CC[CH](N)C(O)=O)C[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 3.385C[S@+](CC[C@H](N)C(O)=O)C[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 2.0.7C[S+](CCC(C(=O)O)N)CC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O
Name:[(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-4-oxidanyl-oxolan-2-yl]methyl-[(3~{S})-3-azanyl-4-oxidanyl-4-oxidanylidene-butyl]-methyl-sulfanium
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).