SEQ2FUN

BioLiP

PDB CCD ID: 9SY
Number of entries in BioLiP: 0
Chemical formula: C17 H21 N5 O7 P
InChI: InChI=1S/C17H20N5O7P/c18-15-12-16(20-8-21(15)6-10-4-2-1-3-5-10)22(9-19-12)17-14(24)13(23)11(29-17)7-28-30(25,26)27/h1-5,8-9,11,13-14,17-18,23-24H,6-7H2,(H2,25,26,27)/p+1/t11-,13-,14-,17-/m1/s1
InChIKey: KJQXIIOGOTYLOM-LSCFUAHRSA-O
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)C[n+]2cnc3c(c2N)ncn3C4C(C(C(O4)COP(=O)(O)O)O)O
CACTVS 3.385Nc1c2ncn([CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O)c2nc[n+]1Cc4ccccc4
OpenEye OEToolkits 2.0.7c1ccc(cc1)C[n+]2cnc3c(c2N)ncn3[C@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(O)O)O)O
CACTVS 3.385Nc1c2ncn([C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O)c2nc[n+]1Cc4ccccc4
Name:[(2R,3S,4R,5R)-5-[6-azanyl-1-(phenylmethyl)purin-1-ium-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate;
1-benzyl-adenosine derivative
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).