Chemical Components in the PDB

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RJY : Summary

Code

RJY

One-letter code

X

Molecule name

ethyl 2-methyl-1,3-thiazole-4-carboxylate

Systematic names

ProgramVersionName
ACDLabs 12.01 ethyl 2-methyl-1,3-thiazole-4-carboxylate
OpenEye OEToolkits 2.0.7 ethyl 2-methyl-1,3-thiazole-4-carboxylate

Formula

C7 H9 N O2 S

Formal charge

0

Molecular weight

171.217 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Cc1scc(C(=O)OCC)n1
SMILES CACTVS 3.385 CCOC(=O)c1csc(C)n1
SMILES OpenEye OEToolkits 2.0.7 CCOC(=O)c1csc(n1)C
Canonical SMILES CACTVS 3.385 CCOC(=O)c1csc(C)n1
Canonical SMILES OpenEye OEToolkits 2.0.7 CCOC(=O)c1csc(n1)C

IUPAC InChI

InChI=1S/C7H9NO2S/c1-3-10-7(9)6-4-11-5(2)8-6/h4H,3H2,1-2H3

IUPAC InChI key

QWWPUBQHZFHZSF-UHFFFAOYSA-N
RJY

wwPDB Information

Atom count

20 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-02-13

Last modified at

2020-07-10

Status

Released

Obsoleted

Not Assigned