Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

9EX : Summary

Code

9EX

One-letter code

X

Molecule name

(2S)-2-methyl-3-sulfanyl-propan-1-ol

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (2~{S})-2-methyl-3-sulfanyl-propan-1-ol

Formula

C4 H10 O S

Formal charge

0

Molecular weight

106.187 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C[CH](CO)CS
SMILES OpenEye OEToolkits 2.0.6 CC(CO)CS
Canonical SMILES CACTVS 3.385 C[C@@H](CO)CS
Canonical SMILES OpenEye OEToolkits 2.0.6 C[C@@H](CO)CS

IUPAC InChI

InChI=1S/C4H10OS/c1-4(2-5)3-6/h4-6H,2-3H2,1H3/t4-/m0/s1

IUPAC InChI key

FCIVYWQHILCTLI-BYPYZUCNSA-N
9EX

wwPDB Information

Atom count

16 (6 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-03-30

Last modified at

2019-03-15

Status

Released

Obsoleted

Not Assigned