SEQ2FUN

BioLiP

PDB CCD ID: 8DP
Number of entries in BioLiP: 8
Chemical formula: C16 H19 N5 O9 P
InChI: InChI=1S/C16H18N5O9P/c1-6-2-8-9(3-7(6)17)21(14-12(18-8)15(25)20-16(26)19-14)4-10(22)13(24)11(23)5-30-31(27,28)29/h2-3,11,13,23-24H,4-5H2,1H3,(H5,17,19,20,25,26,27,28,29)/p+1/t11-,13+/m0/s1
InChIKey: SDTLZDHOYFRAPQ-WCQYABFASA-O
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1cc2nc3C(=O)NC(=O)Nc3[n+](CC(=O)[CH](O)[CH](O)CO[P](O)(O)=O)c2cc1N
OpenEye OEToolkits 2.0.6Cc1cc2c(cc1N)[n+](c3c(n2)C(=O)NC(=O)N3)CC(=O)[C@H]([C@H](COP(=O)(O)O)O)O
CACTVS 3.385Cc1cc2nc3C(=O)NC(=O)Nc3[n+](CC(=O)[C@@H](O)[C@@H](O)CO[P](O)(O)=O)c2cc1N
OpenEye OEToolkits 2.0.6Cc1cc2c(cc1N)[n+](c3c(n2)C(=O)NC(=O)N3)CC(=O)C(C(COP(=O)(O)O)O)O
Name:8-demethyl-8-aminoriboflavin-5'-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).