Chemical Components in the PDB

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3SS : Summary

Code

3SS

One-letter code

X

Molecule name

3-disulfanylpropanoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 3-disulfanylpropanoic acid
OpenEye OEToolkits 1.7.6 3-(disulfanyl)propanoic acid

Formula

C3 H6 O2 S2

Formal charge

0

Molecular weight

138.209 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)CCSS
SMILES CACTVS 3.370 OC(=O)CCSS
SMILES OpenEye OEToolkits 1.7.6 C(CSS)C(=O)O
Canonical SMILES CACTVS 3.370 OC(=O)CCSS
Canonical SMILES OpenEye OEToolkits 1.7.6 C(CSS)C(=O)O

IUPAC InChI

InChI=1S/C3H6O2S2/c4-3(5)1-2-7-6/h6H,1-2H2,(H,4,5)

IUPAC InChI key

CXXDUKKBFUFJDF-UHFFFAOYSA-N
3SS

wwPDB Information

Atom count

13 (7 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-06-12

Last modified at

2013-10-18

Status

Released

Obsoleted

Not Assigned