Chemical Components in the PDB

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V1A : Summary

Code

V1A

One-letter code

X

Molecule name

S-(1-oxyl-2,2,5,5-tetramethyl-2,5-dihydro-1H-imidazol-4-yl) methanesulfonothioate

Systematic names

ProgramVersionName
ACDLabs 12.01 S-(1-hydroxy-2,2,5,5-tetramethyl-2,5-dihydro-1H-imidazol-4-yl) methanesulfonothioate
OpenEye OEToolkits 1.7.6 1-$l^{1}-oxidanyl-2,2,5,5-tetramethyl-4-methylsulfonylsulfanyl-imidazole

Formula

C8 H15 N2 O3 S2

Formal charge

0

Molecular weight

251.346 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 ON1C(C(SS(=O)(=O)C)=NC1(C)C)(C)C
SMILES CACTVS 3.370 CC1(C)N=C(S[S](C)(=O)=O)C(C)(C)N1[O]
SMILES OpenEye OEToolkits 1.7.6 CC1(C(=NC(N1[O])(C)C)SS(=O)(=O)C)C
Canonical SMILES CACTVS 3.370 CC1(C)N=C(S[S](C)(=O)=O)C(C)(C)N1[O]
Canonical SMILES OpenEye OEToolkits 1.7.6 CC1(C(=NC(N1[O])(C)C)SS(=O)(=O)C)C

IUPAC InChI

InChI=1S/C8H16N2O3S2/c1-7(2)6(14-15(5,12)13)9-8(3,4)10(7)11/h11H,1-5H3

IUPAC InChI key

GGUBULNJTWFONN-UHFFFAOYSA-N
V1A

wwPDB Information

Atom count

30 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-11-09

Last modified at

2012-02-21

Status

Released

Obsoleted

Not Assigned