Chemical Components in the PDB

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PXP : Summary

Code

PXP

One-letter code

X

Molecule name

PYRIDOXINE-5'-PHOSPHATE

Systematic names

ProgramVersionName
ACDLabs 10.04 [5-hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]methyl dihydrogen phosphate
OpenEye OEToolkits 1.5.0 [5-hydroxy-4-(hydroxymethyl)-6-methyl-pyridin-3-yl]methyl dihydrogen phosphate

Formula

C8 H12 N O6 P

Formal charge

0

Molecular weight

249.158 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=P(O)(O)OCc1cnc(c(O)c1CO)C
SMILES CACTVS 3.341 Cc1ncc(CO[P](O)(O)=O)c(CO)c1O
SMILES OpenEye OEToolkits 1.5.0 Cc1c(c(c(cn1)COP(=O)(O)O)CO)O
Canonical SMILES CACTVS 3.341 Cc1ncc(CO[P](O)(O)=O)c(CO)c1O
Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1c(c(c(cn1)COP(=O)(O)O)CO)O

IUPAC InChI

InChI=1S/C8H12NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2,10-11H,3-4H2,1H3,(H2,12,13,14)

IUPAC InChI key

WHOMFKWHIQZTHY-UHFFFAOYSA-N
PXP

wwPDB Information

Atom count

28 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2000-12-12

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned