Chemical Components in the PDB

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XAA : Summary

Code

XAA

One-letter code

X

Molecule name

(1S,2S)-1-AMINO-1-(1,3-THIAZOL-2-YL)PROPAN-2-OL

Systematic names

ProgramVersionName
ACDLabs 10.04 (1S,2R)-1-amino-1-(1,3-thiazol-2-yl)propan-2-ol
OpenEye OEToolkits 1.5.0 (1S,2R)-1-amino-1-(1,3-thiazol-2-yl)propan-2-ol

Formula

C6 H10 N2 O S

Formal charge

0

Molecular weight

158.221 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 OC(C(N)c1nccs1)C
SMILES CACTVS 3.341 C[CH](O)[CH](N)c1sccn1
SMILES OpenEye OEToolkits 1.5.0 CC(C(c1nccs1)N)O
Canonical SMILES CACTVS 3.341 C[C@@H](O)[C@H](N)c1sccn1
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@H]([C@@H](c1nccs1)N)O

IUPAC InChI

InChI=1S/C6H10N2OS/c1-4(9)5(7)6-8-2-3-10-6/h2-5,9H,7H2,1H3/t4-,5+/m1/s1

IUPAC InChI key

QWDNYLFSFTUIKH-UHNVWZDZSA-N
XAA

wwPDB Information

Atom count

20 (10 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2000-11-02

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned