SEQ2FUN

BioLiP

PDB CCD ID: DLL
Number of entries in BioLiP: 4
Chemical formula: C18 H20 N5 O8 P
InChI: InChI=1S/C18H20N5O8P/c19-16-13-17(21-8-20-16)23(9-22-13)18-15(26)14(25)11(30-18)7-29-32(27,28)31-12(24)6-10-4-2-1-3-5-10/h1-5,8-9,11,14-15,18,25-26H,6-7H2,(H,27,28)(H2,19,20,21)/t11-,14-,15-,18-/m1/s1
InChIKey: VUKDZGAUWUDQRZ-XKLVTHTNSA-N
SMILES:
SoftwareSMILES
CACTVS 3.352Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)OC(=O)Cc4ccccc4)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.6.1c1ccc(cc1)CC(=O)O[P@](=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O
CACTVS 3.352Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)OC(=O)Cc4ccccc4)[CH](O)[CH]3O
OpenEye OEToolkits 1.6.1c1ccc(cc1)CC(=O)OP(=O)(O)OCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O
Name:5'-O-[HYDROXY(PHENYLACETYL)PHOSPHORYL]ADENOSINE
ZINC: ZINC000064746689
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).