Chemical Components in the PDB

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MPR : Summary

Code

MPR

One-letter code

X

Molecule name

2-MERCAPTO-PROPION ALDEHYDE

Systematic names

ProgramVersionName
ACDLabs 10.04 3-sulfanylpropanal
OpenEye OEToolkits 1.5.0 3-sulfanylpropanal

Formula

C3 H6 O S

Formal charge

0

Molecular weight

90.144 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=CCCS
SMILES CACTVS 3.341 SCCC=O
SMILES OpenEye OEToolkits 1.5.0 C(CS)C=O
Canonical SMILES CACTVS 3.341 SCCC=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C(CS)C=O

IUPAC InChI

InChI=1S/C3H6OS/c4-2-1-3-5/h2,5H,1,3H2

IUPAC InChI key

BMYLOHDOJPEVOR-UHFFFAOYSA-N
MPR

wwPDB Information

Atom count

11 (5 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned