SEQ2FUN

BioLiP

PDB CCD ID: M7L
Number of entries in BioLiP: 1
Chemical formula: C11 H16 N3 O8 P
InChI: InChI=1S/C11H16N3O8P/c1-6-10(15)8(3-14-9(5-21-12)11(16)17)7(2-13-6)4-22-23(18,19)20/h2,15H,3-5,12H2,1H3,(H,16,17)(H2,18,19,20)/b14-9+
InChIKey: ICHYGZXBYNDCFX-NTEUORMPSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1ncc(CO[P](O)(O)=O)c(CN=C(CON)C(O)=O)c1O
OpenEye OEToolkits 3.1.0.0Cc1c(c(c(cn1)COP(=O)(O)O)CN=C(CON)C(=O)O)O
OpenEye OEToolkits 3.1.0.0Cc1c(c(c(cn1)COP(=O)(O)O)C/N=C(\CON)/C(=O)O)O
Name:3-azanyloxy-2-[(~{E})-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]propanoic acid
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).