SEQ2FUN

BioLiP

PDB CCD ID: A9Z
Number of entries in BioLiP: 0
Chemical formula: C14 H19 N8 O6 P
InChI: InChI=1S/C14H19N8O6P/c1-2-7-3-22(20-19-7)10-11(23)8(4-27-29(24,25)26)28-14(10)21-6-18-9-12(15)16-5-17-13(9)21/h3,5-6,8,10-11,14,23H,2,4H2,1H3,(H2,15,16,17)(H2,24,25,26)/t8-,10-,11-,14-/m1/s1
InChIKey: TWWQOUJMYDQJOB-IDTAVKCVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCc1cn(nn1)C2C(C(OC2n3cnc4c3ncnc4N)COP(=O)(O)O)O
ACDLabs 12.01O=P(O)(O)OCC4OC(n2cnc1c(ncnc12)N)C(n3nnc(c3)CC)C4O
OpenEye OEToolkits 1.7.6CCc1cn(nn1)[C@@H]2[C@@H]([C@H](O[C@H]2n3cnc4c3ncnc4N)COP(=O)(O)O)O
CACTVS 3.370CCc1cn(nn1)[CH]2[CH](O)[CH](CO[P](O)(O)=O)O[CH]2n3cnc4c(N)ncnc34
CACTVS 3.370CCc1cn(nn1)[C@@H]2[C@H](O)[C@@H](CO[P](O)(O)=O)O[C@H]2n3cnc4c(N)ncnc34
Name:2'-deoxy-2'-(4-ethyl-1H-1,2,3-triazol-1-yl)adenosine 5'-(dihydrogen phosphate)
ZINC: ZINC000098208640
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).