pyridoxal 5-phosphate   Click here for help

GtoPdb Ligand ID: 5249

Synonyms: P5P | PLP | pyridoxal phosphate
PDB Ligand
Compound class: Metabolite
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 6
Hydrogen bond donors 3
Rotatable bonds 4
Topological polar surface area 126.76
Molecular weight 247.02
XLogP -1.24
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES O=Cc1c(COP(=O)(O)O)cnc(c1O)C
Isomeric SMILES O=Cc1c(COP(=O)(O)O)cnc(c1O)C
InChI InChI=1S/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,4H2,1H3,(H2,12,13,14)
InChI Key NGVDGCNFYWLIFO-UHFFFAOYSA-N
Classification Click here for help
Compound class Metabolite
IUPAC Name Click here for help
[(4-formyl-5-hydroxy-6-methylpyridin-3-yl)methoxy]phosphonic acid
Synonyms Click here for help
P5P | PLP | pyridoxal phosphate
Database Links Click here for help
CAS Registry No. 54-47-7
ChEBI CHEBI:18405
ChEMBL Ligand CHEMBL82202
DrugBank Ligand DB00114
DrugCentral Ligand 3506
GtoPdb PubChem SID 178101933
PubChem CID 1051
RCSB PDB Ligand PLP
Search Google for chemical match using the InChIKey NGVDGCNFYWLIFO-UHFFFAOYSA-N
Search Google for chemicals with the same backbone NGVDGCNFYWLIFO
UniChem Compound Search for chemical match using the InChIKey NGVDGCNFYWLIFO-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey NGVDGCNFYWLIFO-UHFFFAOYSA-N
Wikipedia Pyridoxal_phosphate