SEQ2FUN

BioLiP

PDB CCD ID: 8LH
Number of entries in BioLiP: 1
Chemical formula: C14 H20 N5 O9 P
InChI: InChI=1S/C14H20N5O9P/c1-6(2-20)14(23)28-29(24,25)26-3-7-9(21)10(22)13(27-7)19-5-18-8-11(15)16-4-17-12(8)19/h4-7,9-10,13,20-22H,2-3H2,1H3,(H,24,25)(H2,15,16,17)/t6-,7-,9-,10-,13-/m1/s1
InChIKey: GTYNBQPSEMILMN-KWGHVAAJSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[CH](CO)C(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 2.0.6C[C@H](CO)C(=O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
OpenEye OEToolkits 2.0.6CC(CO)C(=O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O
CACTVS 3.385C[C@H](CO)C(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
Name:[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] (2~{R})-2-methyl-3-oxidanyl-propanoate
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).