SEQ2FUN

BioLiP

PDB CCD ID: BGH
Number of entries in BioLiP: 0
Chemical formula: C13 H20 N5 O9 P
InChI: InChI=1S/C13H20N5O9P/c1-5(19)17-4-18(10-7(17)11(21)16-13(14)15-10)12-9(25-2)8(20)6(27-12)3-26-28(22,23)24/h6,8-9,12,20H,3-4H2,1-2H3,(H2,22,23,24)(H3,14,15,16,21)/t6-,8-,9-,12-/m1/s1
InChIKey: RRIGHVHFMJOEOI-WOUKDFQISA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CO[CH]1[CH](O)[CH](CO[P](O)(O)=O)O[CH]1N2CN(C(C)=O)C3=C2N=C(N)NC3=O
OpenEye OEToolkits 2.0.6CC(=O)N1CN(C2=C1C(=O)NC(=N2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)OC
OpenEye OEToolkits 2.0.6CC(=O)N1CN(C2=C1C(=O)NC(=N2)N)C3C(C(C(O3)COP(=O)(O)O)O)OC
CACTVS 3.385CO[C@@H]1[C@H](O)[C@@H](CO[P](O)(O)=O)O[C@H]1N2CN(C(C)=O)C3=C2N=C(N)NC3=O
Name:[(2~{R},3~{R},4~{R},5~{R})-5-(2-azanyl-7-ethanoyl-6-oxidanylidene-1,8-dihydropurin-9-yl)-4-methoxy-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).