SEQ2FUN

BioLiP

PDB CCD ID: OCF
Number of entries in BioLiP: 9
Chemical formula: C11 H15 N2 O8 P
InChI: InChI=1S/C11H15N2O8P/c1-7-11(16)9(5-13-20-3-2-10(14)15)8(4-12-7)6-21-22(17,18)19/h4-5,16H,2-3,6H2,1H3,(H,14,15)(H2,17,18,19)/b13-5+
InChIKey: WFKOVQOIGDESOJ-WLRTZDKTSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1ncc(CO[P](O)(O)=O)c(\C=N\OCCC(O)=O)c1O
OpenEye OEToolkits 3.1.0.0Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/OCCC(=O)O)O
OpenEye OEToolkits 3.1.0.0Cc1c(c(c(cn1)COP(=O)(O)O)C=NOCCC(=O)O)O
CACTVS 3.385Cc1ncc(CO[P](O)(O)=O)c(C=NOCCC(O)=O)c1O
Name:3-[(~{E})-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]oxypropanoic acid;
PYRIDOXAMINE-5'-PHOSPHATE linked to 3-aminooxypropionic 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).