Chemical Components in the PDB

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PXL : Summary

Code

PXL

One-letter code

X

Molecule name

3-HYDROXY-5-(HYDROXYMETHYL)-2-METHYLISONICOTINALDEHYDE

Synonyms

PYRIDOXAL

Systematic names

ProgramVersionName
ACDLabs 10.04 3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde
OpenEye OEToolkits 1.5.0 3-hydroxy-5-(hydroxymethyl)-2-methyl-pyridine-4-carbaldehyde

Formula

C8 H9 N O3

Formal charge

0

Molecular weight

167.162 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=Cc1c(cnc(c1O)C)CO
SMILES CACTVS 3.341 Cc1ncc(CO)c(C=O)c1O
SMILES OpenEye OEToolkits 1.5.0 Cc1c(c(c(cn1)CO)C=O)O
Canonical SMILES CACTVS 3.341 Cc1ncc(CO)c(C=O)c1O
Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1c(c(c(cn1)CO)C=O)O

IUPAC InChI

InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3

IUPAC InChI key

RADKZDMFGJYCBB-UHFFFAOYSA-N
PXL

wwPDB Information

Atom count

21 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-05-24

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned