Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

W8A : Summary

Code

W8A

One-letter code

X

Molecule name

{[(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl]sulfanyl}acetic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 {[(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl]sulfanyl}acetic acid
OpenEye OEToolkits 2.0.7 2-[(2~{S})-1-oxidanylidene-1-(2-oxidanylideneimidazolidin-1-yl)propan-2-yl]sulfanylethanoic acid

Formula

C8 H12 N2 O4 S

Formal charge

0

Molecular weight

232.257 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CC(C(N1CCNC1=O)=O)SCC(=O)O
SMILES CACTVS 3.385 C[CH](SCC(O)=O)C(=O)N1CCNC1=O
SMILES OpenEye OEToolkits 2.0.7 CC(C(=O)N1CCNC1=O)SCC(=O)O
Canonical SMILES CACTVS 3.385 C[C@H](SCC(O)=O)C(=O)N1CCNC1=O
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@@H](C(=O)N1CCNC1=O)SCC(=O)O

IUPAC InChI

InChI=1S/C8H12N2O4S/c1-5(15-4-6(11)12)7(13)10-3-2-9-8(10)14/h5H,2-4H2,1H3,(H,9,14)(H,11,12)/t5-/m0/s1

IUPAC InChI key

VUVWCZPJVQECKW-YFKPBYRVSA-N
W8A

wwPDB Information

Atom count

27 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-09-29

Last modified at

2020-12-11

Status

Released

Obsoleted

Not Assigned