Chemical Components in the PDB

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PLR : Summary

Code

PLR

One-letter code

X

Molecule name

(5-HYDROXY-4,6-DIMETHYLPYRIDIN-3-YL)METHYL DIHYDROGEN PHOSPHATE

Systematic names

ProgramVersionName
ACDLabs 10.04 (5-hydroxy-4,6-dimethylpyridin-3-yl)methyl dihydrogen phosphate
OpenEye OEToolkits 1.5.0 (5-hydroxy-4,6-dimethyl-pyridin-3-yl)methyl dihydrogen phosphate

Formula

C8 H12 N O5 P

Formal charge

0

Molecular weight

233.158 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=P(O)(O)OCc1cnc(c(O)c1C)C
SMILES CACTVS 3.341 Cc1ncc(CO[P](O)(O)=O)c(C)c1O
SMILES OpenEye OEToolkits 1.5.0 Cc1c(cnc(c1O)C)COP(=O)(O)O
Canonical SMILES CACTVS 3.341 Cc1ncc(CO[P](O)(O)=O)c(C)c1O
Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1c(cnc(c1O)C)COP(=O)(O)O

IUPAC InChI

InChI=1S/C8H12NO5P/c1-5-7(4-14-15(11,12)13)3-9-6(2)8(5)10/h3,10H,4H2,1-2H3,(H2,11,12,13)

IUPAC InChI key

RBCOYOYDYNXAFA-UHFFFAOYSA-N
PLR

wwPDB Information

Atom count

27 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-07-03

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned