Chemical Components in the PDB

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7NF : Summary

Code

7NF

One-letter code

X

Molecule name

2-ethoxycarbonyl-1,3-thiazole-4-carboxylic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 2-ethoxycarbonyl-1,3-thiazole-4-carboxylic acid

Formula

C7 H7 N O4 S

Formal charge

0

Molecular weight

201.2 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCOC(=O)c1scc(n1)C(O)=O
SMILES OpenEye OEToolkits 2.0.6 CCOC(=O)c1nc(cs1)C(=O)O
Canonical SMILES CACTVS 3.385 CCOC(=O)c1scc(n1)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 CCOC(=O)c1nc(cs1)C(=O)O

IUPAC InChI

InChI=1S/C7H7NO4S/c1-2-12-7(11)5-8-4(3-13-5)6(9)10/h3H,2H2,1H3,(H,9,10)

IUPAC InChI key

CDZCZDWBECKRKA-UHFFFAOYSA-N
7NF

wwPDB Information

Atom count

20 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-11-27

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned