SEQ2FUN

BioLiP

PDB CCD ID: FMG
Number of entries in BioLiP: 0
Chemical formula: C11 H16 F N5 O7 P
InChI: InChI=1S/C11H15FN5O7P/c1-16-3-17(8-6(16)9(19)15-11(13)14-8)10-5(12)7(18)4(24-10)2-23-25(20,21)22/h3-5,7,10,18H,2H2,1H3,(H4-,13,14,15,19,20,21,22)/p+1/t4-,5+,7-,10-/m1/s1
InChIKey: JUZJEHBSRYAJTC-GQTRHBFLSA-O
SMILES:
SoftwareSMILES
CACTVS 3.341C[n+]1cn([CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2F)c3N=C(N)NC(=O)c13
OpenEye OEToolkits 1.5.0C[n+]1cn(c2c1C(=O)NC(=N2)N)C3C(C(C(O3)COP(=O)(O)O)O)F
CACTVS 3.341C[n+]1cn([C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@@H]2F)c3N=C(N)NC(=O)c13
OpenEye OEToolkits 1.5.0C[n+]1cn(c2c1C(=O)NC(=N2)N)[C@H]3[C@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)F
ACDLabs 10.04O=C1c2[n+](cn(c2N=C(N)N1)C3OC(C(O)C3F)COP(=O)(O)O)C
Name:2-amino-9-(2-deoxy-2-fluoro-5-O-phosphono-beta-D-arabinofuranosyl)-7-methyl-6-oxo-6,9-dihydro-1H-purin-7-ium
ZINC: ZINC000058638644
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).