SEQ2FUN

BioLiP

PDB CCD ID: A1I59
Number of entries in BioLiP: 0
Chemical formula: C12 H21 N4 O10 P
InChI: InChI=1S/C12H21N4O10P/c13-5(1-7(17)18)4-2-16(12(21)15-10(4)14)11-9(20)8(19)6(26-11)3-25-27(22,23)24/h2,5-9,11,17-20H,1,3,13H2,(H2,14,15,21)(H2,22,23,24)/t5-,6+,8+,9+,11+/m0/s1
InChIKey: MVVSSDOMXIJOEA-DANLAGSESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C1=C(C(=NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)N)[C@H](CC(O)O)N
CACTVS 3.385N[C@@H](CC(O)O)C1=CN([C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O)C(=O)N=C1N
CACTVS 3.385N[CH](CC(O)O)C1=CN([CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O)C(=O)N=C1N
OpenEye OEToolkits 2.0.7C1=C(C(=NC(=O)N1C2C(C(C(O2)COP(=O)(O)O)O)O)N)C(CC(O)O)N
Name:[(2~{R},3~{S},4~{R},5~{R})-5-[4-azanyl-5-[(1~{S})-1-azanyl-3,3-bis(oxidanyl)propyl]-2-oxidanylidene-pyrimidin-1-yl]-3,4-bis(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).