SEQ2FUN

BioLiP

PDB CCD ID: A1EFN
Number of entries in BioLiP: 0
Chemical formula: C17 H20 N5 O6 P
InChI: InChI=1S/C17H20N5O6P/c18-16-15-17(20-9-21(16)7-11-4-2-1-3-5-11)22(10-19-15)14-6-12(23)13(28-14)8-27-29(24,25)26/h1-5,9-10,12-14,18,23H,6-8H2,(H2,24,25,26)/b18-16-/t12-,13+,14+/m0/s1
InChIKey: VOTNTSLRIQPLTA-IFMMWNIESA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)n2cnc3C(=N)N(Cc4ccccc4)C=Nc23
CACTVS 3.385O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3C(=N)N(Cc4ccccc4)C=Nc23
OpenEye OEToolkits 2.0.7c1ccc(cc1)CN2C=Nc3c(ncn3C4CC(C(O4)COP(=O)(O)O)O)C2=N
OpenEye OEToolkits 2.0.7[H]/N=C\1/c2c(n(cn2)[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O)N=CN1Cc4ccccc4
Name:[(2R,3S,5R)-5-[6-azanylidene-1-(phenylmethyl)purin-9-yl]-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate
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).