SEQ2FUN

BioLiP

PDB CCD ID: 5NJ
Number of entries in BioLiP: 2
Chemical formula: C13 H18 N O8 P
InChI: InChI=1S/C13H18NO8P/c1-8-13(18)11(4-2-10(15)3-5-12(16)17)9(6-14-8)7-22-23(19,20)21/h6,18H,2-5,7H2,1H3,(H,16,17)(H2,19,20,21)
InChIKey: QNTFLQLZXLXUGE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4Cc1c(c(c(cn1)COP(=O)(O)O)CCC(=O)CCC(=O)O)O
CACTVS 3.385Cc1ncc(CO[P](O)(O)=O)c(CCC(=O)CCC(O)=O)c1O
Name:6-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]-4-oxidanylidene-hexanoic acid
ZINC: ZINC000584904854
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).