SEQ2FUN

BioLiP

PDB CCD ID: FDG
Number of entries in BioLiP: 0
Chemical formula: C10 H13 F N5 O8 P
InChI: InChI=1S/C10H13FN5O8P/c11-3-5(17)2(1-23-25(20,21)22)24-8(3)16-6-4(13-10(16)19)7(18)15-9(12)14-6/h2-3,5,8,17H,1H2,(H,13,19)(H2,20,21,22)(H3,12,14,15,18)/t2-,3+,5-,8-/m1/s1
InChIKey: UPQKRMLTATYYQE-HFZKREBBSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0C([C@@H]1[C@H]([C@@H]([C@@H](O1)N2C3=C(C(=O)NC(=N3)N)NC2=O)F)O)OP(=O)(O)O
ACDLabs 12.01O=P(O)(O)OCC3OC(N2C(=O)NC1=C2N=C(N)NC1=O)C(F)C3O
CACTVS 3.370NC1=NC2=C(NC(=O)N2[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@@H]3F)C(=O)N1
CACTVS 3.370NC1=NC2=C(NC(=O)N2[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3F)C(=O)N1
OpenEye OEToolkits 1.7.0C(C1C(C(C(O1)N2C3=C(C(=O)NC(=N3)N)NC2=O)F)O)OP(=O)(O)O
Name:2-amino-9-(2-deoxy-2-fluoro-5-O-phosphono-beta-D-arabinofuranosyl)-7,9-dihydro-1H-purine-6,8-dione
ZINC: ZINC000058632949
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).