Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

W1E : Summary

Code

W1E

One-letter code

X

Molecule name

2-methylpropyl [(3R)-1,1-dioxo-2,3-dihydro-1H-1lambda~6~-thiophen-3-yl]acetate

Systematic names

ProgramVersionName
ACDLabs 12.01 2-methylpropyl [(3R)-1,1-dioxo-2,3-dihydro-1H-1lambda~6~-thiophen-3-yl]acetate
OpenEye OEToolkits 2.0.7 2-methylpropyl 2-[(3~{R})-1,1-bis(oxidanylidene)-2,3-dihydrothiophen-3-yl]ethanoate

Formula

C10 H16 O4 S

Formal charge

0

Molecular weight

232.297 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S1(=O)C=CC(CC(=O)OCC(C)C)C1
SMILES CACTVS 3.385 CC(C)COC(=O)C[CH]1C[S](=O)(=O)C=C1
SMILES OpenEye OEToolkits 2.0.7 CC(C)COC(=O)CC1CS(=O)(=O)C=C1
Canonical SMILES CACTVS 3.385 CC(C)COC(=O)C[C@H]1C[S](=O)(=O)C=C1
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)COC(=O)C[C@H]1CS(=O)(=O)C=C1

IUPAC InChI

InChI=1S/C10H16O4S/c1-8(2)6-14-10(11)5-9-3-4-15(12,13)7-9/h3-4,8-9H,5-7H2,1-2H3/t9-/m0/s1

IUPAC InChI key

RZUKZKGHEDZMNQ-VIFPVBQESA-N
W1E

wwPDB Information

Atom count

31 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-09-02

Last modified at

2022-10-28

Status

Released

Obsoleted

Not Assigned