SEQ2FUN

BioLiP

PDB CCD ID: MGV
Number of entries in BioLiP: 2
Chemical formula: C17 H20 F N5 O8 P
InChI: InChI=1S/C17H19FN5O8P/c18-9-3-1-8(2-4-9)5-22-7-23(14-11(22)15(26)21-17(19)20-14)16-13(25)12(24)10(31-16)6-30-32(27,28)29/h1-4,7,10,12-13,16,24-25H,5-6H2,(H4-,19,20,21,26,27,28,29)/p+1/t10-,12-,13-,16-/m1/s1
InChIKey: VLABRVWLURSKLS-XNIJJKJLSA-O
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(ccc1C[n+]2cn(c3c2C(=O)NC(=N3)N)[C@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(O)O)O)O)F
ACDLabs 10.04Fc1ccc(cc1)C[n+]3c2c(N=C(N)NC2=O)n(c3)C4OC(C(O)C4O)COP(=O)(O)O
OpenEye OEToolkits 1.5.0c1cc(ccc1C[n+]2cn(c3c2C(=O)NC(=N3)N)C4C(C(C(O4)COP(=O)(O)O)O)O)F
CACTVS 3.341NC1=Nc2n(c[n+](Cc3ccc(F)cc3)c2C(=O)N1)[CH]4O[CH](CO[P](O)(O)=O)[CH](O)[CH]4O
CACTVS 3.341NC1=Nc2n(c[n+](Cc3ccc(F)cc3)c2C(=O)N1)[C@@H]4O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]4O
Name:P-FLUORO-7-BENZYL GUANINE MONOPHOSPHATE
ZINC: ZINC000016052589
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).