Chemical Components in the PDB

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UJM : Summary

Code

UJM

One-letter code

X

Molecule name

(2S)-thiolane-2-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S)-thiolane-2-carboxylic acid
OpenEye OEToolkits 2.0.7 (2~{S})-thiolane-2-carboxylic acid

Formula

C5 H8 O2 S

Formal charge

0

Molecular weight

132.181 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(O)(C1SCCC1)=O
SMILES CACTVS 3.385 OC(=O)[CH]1CCCS1
SMILES OpenEye OEToolkits 2.0.7 C1CC(SC1)C(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)[C@@H]1CCCS1
Canonical SMILES OpenEye OEToolkits 2.0.7 C1C[C@H](SC1)C(=O)O

IUPAC InChI

InChI=1S/C5H8O2S/c6-5(7)4-2-1-3-8-4/h4H,1-3H2,(H,6,7)/t4-/m0/s1

IUPAC InChI key

MZOYMQRKTJRHGJ-BYPYZUCNSA-N
UJM

wwPDB Information

Atom count

16 (8 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-05-18

Last modified at

2021-09-24

Status

Released

Obsoleted

Not Assigned