Chemical Components in the PDB

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RTD : Summary

Code

RTD

One-letter code

X

Molecule name

(2R)-phenyl(sulfanyl)ethanoic acid

Synonyms

alpha-mercaptophenylacetic acid, R-thiomandelic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (2R)-phenyl(sulfanyl)ethanoic acid
OpenEye OEToolkits 1.7.6 (2R)-2-phenyl-2-sulfanyl-ethanoic acid

Formula

C8 H8 O2 S

Formal charge

0

Molecular weight

168.213 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C(S)c1ccccc1
SMILES CACTVS 3.370 OC(=O)[CH](S)c1ccccc1
SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)C(C(=O)O)S
Canonical SMILES CACTVS 3.370 OC(=O)[C@H](S)c1ccccc1
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)[C@H](C(=O)O)S

IUPAC InChI

InChI=1S/C8H8O2S/c9-8(10)7(11)6-4-2-1-3-5-6/h1-5,7,11H,(H,9,10)/t7-/m1/s1

IUPAC InChI key

QYIGFZOHYGYBLX-SSDOTTSWSA-N
RTD

wwPDB Information

Atom count

19 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-02-26

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned