SEQ2FUN

BioLiP

PDB CCD ID: ZDA
Number of entries in BioLiP: 8
Chemical formula: C10 H16 N5 O11 P3
InChI: InChI=1S/C10H16N5O11P3/c1-5-6(24-28(19,20)26-29(21,22)25-27(16,17)18)2-7(23-5)15-4-14-8-9(11)12-3-13-10(8)15/h3-7H,2H2,1H3,(H,19,20)(H,21,22)(H2,11,12,13)(H2,16,17,18)/t5-,6+,7-/m1/s1
InChIKey: ZJGUOEYCABTFNH-DSYKOEDSSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C@H]1O[C@H](C[C@@H]1O[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)n2cnc3c(N)ncnc23
ACDLabs 12.01O=P(O)(O)OP(=O)(O)OP(=O)(O)OC3C(OC(n2cnc1c(ncnc12)N)C3)C
CACTVS 3.385C[CH]1O[CH](C[CH]1O[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.9.2C[C@@H]1[C@H](C[C@@H](O1)n2cnc3c2ncnc3N)OP(=O)(O)OP(=O)(O)OP(=O)(O)O
OpenEye OEToolkits 1.9.2CC1C(CC(O1)n2cnc3c2ncnc3N)OP(=O)(O)OP(=O)(O)OP(=O)(O)O
Name:2',5'-dideoxyadenosine 3'-(tetrahydrogen triphosphate);
2',5'-DIDEOXYADENOSINE 3'-TRIPHOSPHATE
ChEMBL: CHEMBL1162355
ZINC: ZINC000013829365
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).