Chemical Components in the PDB

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R9M : Summary

Code

R9M

One-letter code

X

Molecule name

3-(1,3-thiazol-2-yl)propanoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 3-(1,3-thiazol-2-yl)propanoic acid
OpenEye OEToolkits 2.0.6 3-(1,3-thiazol-2-yl)propanoic acid

Formula

C6 H7 N O2 S

Formal charge

0

Molecular weight

157.19 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(C(O)=O)Cc1nccs1
SMILES CACTVS 3.385 OC(=O)CCc1sccn1
SMILES OpenEye OEToolkits 2.0.6 c1csc(n1)CCC(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)CCc1sccn1
Canonical SMILES OpenEye OEToolkits 2.0.6 c1csc(n1)CCC(=O)O

IUPAC InChI

InChI=1S/C6H7NO2S/c8-6(9)2-1-5-7-3-4-10-5/h3-4H,1-2H2,(H,8,9)

IUPAC InChI key

OJTQVDTVCPIZQH-UHFFFAOYSA-N
R9M

wwPDB Information

Atom count

17 (10 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-02-10

Last modified at

2020-05-29

Status

Released

Obsoleted

Not Assigned