Chemical Components in the PDB

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OPS : Summary

Code

OPS

One-letter code

X

Molecule name

3-OXO-3-[(3-OXOPROPYL)SULFANYL]PROPANE-1-THIOLATE

Synonyms

2-(3-OXO-PROPYLSULFANYLCARBONYL)-ETHANETHIOLATE

Systematic names

ProgramVersionName
ACDLabs 10.04 3-oxo-3-[(3-oxopropyl)sulfanyl]propane-1-thiolate
OpenEye OEToolkits 1.5.0 3-oxo-3-(3-oxopropylsulfanyl)propane-1-thiolate

Formula

C6 H9 O2 S2

Formal charge

-1

Molecular weight

177.264 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(SCCC=O)CC[S-]
SMILES CACTVS 3.341 [S-]CCC(=O)SCCC=O
SMILES OpenEye OEToolkits 1.5.0 C(CSC(=O)CC[S-])C=O
Canonical SMILES CACTVS 3.341 [S-]CCC(=O)SCCC=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C(CSC(=O)CC[S-])C=O

IUPAC InChI

InChI=1S/C6H10O2S2/c7-3-1-5-10-6(8)2-4-9/h3,9H,1-2,4-5H2/p-1

IUPAC InChI key

LHLHVBHXBHTTIV-UHFFFAOYSA-M
OPS

wwPDB Information

Atom count

19 (10 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-05-06

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned