Chemical Components in the PDB

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UXS : Summary

Code

UXS

One-letter code

X

Molecule name

(2S)-2-amino-4-(methylsulfanyl)butan-1-ol

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S)-2-amino-4-(methylsulfanyl)butan-1-ol
OpenEye OEToolkits 2.0.7 (2~{S})-2-azanyl-4-methylsulfanyl-butan-1-ol

Formula

C5 H13 N O S

Formal charge

0

Molecular weight

135.228 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(C(N)CCSC)O
SMILES CACTVS 3.385 CSCC[CH](N)CO
SMILES OpenEye OEToolkits 2.0.7 CSCCC(CO)N
Canonical SMILES CACTVS 3.385 CSCC[C@H](N)CO
Canonical SMILES OpenEye OEToolkits 2.0.7 CSCC[C@@H](CO)N

IUPAC InChI

InChI=1S/C5H13NOS/c1-8-3-2-5(6)4-7/h5,7H,2-4,6H2,1H3/t5-/m0/s1

IUPAC InChI key

MIQJGZAEWQQAPN-YFKPBYRVSA-N
UXS

wwPDB Information

Atom count

21 (8 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-06-04

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned