SEQ2FUN

BioLiP

PDB CCD ID: 7TS
Number of entries in BioLiP: 7
Chemical formula: C11 H14 N3 O7 P
InChI: InChI=1S/C11H14N3O7P/c1-6-10(15)8(3-13-9-5-20-14-11(9)16)7(2-12-6)4-21-22(17,18)19/h2,5,13,15H,3-4H2,1H3,(H,14,16)(H2,17,18,19)
InChIKey: PXWFNGNWQUPGPJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1c(c(c(cn1)COP(=O)(O)O)CNC2=CONC2=O)O
CACTVS 3.385Cc1ncc(CO[P](O)(O)=O)c(CNC2=CONC2=O)c1O
ACDLabs 12.01n2c(C)c(O)c(CNC=1C(=O)NOC=1)c(c2)COP(O)(O)=O
Name:(5-hydroxy-6-methyl-4-{[(3-oxo-2,3-dihydro-1,2-oxazol-4-yl)amino]methyl}pyridin-3-yl)methyl dihydrogen phosphate
DrugBank: DB03097
ZINC: ZINC000002046808
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).