SEQ2FUN

BioLiP

PDB CCD ID: 5B6
Number of entries in BioLiP: 8
Chemical formula: C19 H19 N4 O6 P
InChI: InChI=1S/C19H19N4O6P/c1-12-19(25)16(13(8-22-12)11-29-30(26,27)28)10-20-9-14-6-15(24)7-18(23-14)17-4-2-3-5-21-17/h2-9,25H,10-11H2,1H3,(H,23,24)(H2,26,27,28)/b20-9+
InChIKey: MXRNEZXMCIDZEM-AWQFTUOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2Cc1c(c(c(cn1)COP(=O)(O)O)C/N=C/c2cc(cc(n2)c3ccccn3)O)O
OpenEye OEToolkits 1.9.2Cc1c(c(c(cn1)COP(=O)(O)O)CN=Cc2cc(cc(n2)c3ccccn3)O)O
CACTVS 3.385Cc1ncc(CO[P](O)(O)=O)c(CN=Cc2cc(O)cc(n2)c3ccccn3)c1O
ACDLabs 12.01OP(OCc1cnc(c(c1C\N=C\c2cc(cc(n2)c3ccccn3)O)O)C)(O)=O
Name:[5-hydroxy-4-({(E)-[(4-hydroxy-2,2'-bipyridin-6-yl)methylidene]amino}methyl)-6-methylpyridin-3-yl]methyl dihydrogen phosphate
ZINC: ZINC000584904813
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).