Chemical Components in the PDB

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5UE : Summary

Code

5UE

One-letter code

X

Molecule name

[(2~{R})-1-[(4-ethanoyl-1,3-thiazol-2-yl)amino]-1-oxidanylidene-propan-2-yl]azanium

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.4 [(2~{R})-1-[(4-ethanoyl-1,3-thiazol-2-yl)amino]-1-oxidanylidene-propan-2-yl]azanium

Formula

C8 H12 N3 O2 S

Formal charge

1

Molecular weight

214.265 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C[CH]([NH3+])C(=O)Nc1scc(n1)C(C)=O
SMILES OpenEye OEToolkits 2.0.4 CC(C(=O)Nc1nc(cs1)C(=O)C)[NH3+]
Canonical SMILES CACTVS 3.385 C[C@@H]([NH3+])C(=O)Nc1scc(n1)C(C)=O
Canonical SMILES OpenEye OEToolkits 2.0.4 C[C@H](C(=O)Nc1nc(cs1)C(=O)C)[NH3+]

IUPAC InChI

InChI=1S/C8H11N3O2S/c1-4(9)7(13)11-8-10-6(3-14-8)5(2)12/h3-4H,9H2,1-2H3,(H,10,11,13)/p+1/t4-/m1/s1

IUPAC InChI key

PANDLZPWXMPQCI-SCSAIBSYSA-O
5UE

wwPDB Information

Atom count

26 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-12-02

Last modified at

2016-12-09

Status

Released

Obsoleted

Not Assigned