Chemical Components in the PDB

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9X6 : Summary

Code

9X6

One-letter code

X

Molecule name

thiodiglycolic acid

Synonyms

2-(2-hydroxy-2-oxoethylsulfanyl)ethanoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 2,2'-sulfanediyldiacetic acid
OpenEye OEToolkits 1.9.2 2-(2-hydroxy-2-oxoethylsulfanyl)ethanoic acid

Formula

C4 H6 O4 S

Formal charge

0

Molecular weight

150.153 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)CSCC(=O)O
SMILES CACTVS 3.385 OC(=O)CSCC(O)=O
SMILES OpenEye OEToolkits 1.9.2 C(C(=O)O)SCC(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)CSCC(O)=O
Canonical SMILES OpenEye OEToolkits 1.9.2 C(C(=O)O)SCC(=O)O

IUPAC InChI

InChI=1S/C4H6O4S/c5-3(6)1-9-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)

IUPAC InChI key

UVZICZIVKIMRNE-UHFFFAOYSA-N
9X6

wwPDB Information

Atom count

15 (9 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-07-29

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned