SEQ2FUN

BioLiP

PDB CCD ID: A1EJC
Number of entries in BioLiP: 3
Chemical formula: C10 H16 N5 O13 P3
InChI: InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(28-31(22,23)24)6(27-30(19,20)21)4(26-10)1-25-29(16,17)18/h2-4,6-7,10H,1H2,(H2,11,12,13)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/t4-,6-,7-,10-/m1/s1
InChIKey: JRIZSBGDMDSKRF-KQYNXXCUSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@H]3O[P](O)(O)=O
OpenEye OEToolkits 2.0.7c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)N
CACTVS 3.385Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH]3O[P](O)(O)=O
OpenEye OEToolkits 2.0.7c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)N
Name:[(2~{R},3~{R},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-diphosphonooxy-oxolan-2-yl]methyl dihydrogen phosphate;
Adenosine trisphosphate
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).