Chemical Components in the PDB

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54D : Summary

Code

54D

One-letter code

X

Molecule name

methyl thiophene-2-carboxylate

Systematic names

ProgramVersionName
ACDLabs 10.04 methyl thiophene-2-carboxylate
OpenEye OEToolkits 1.5.0 methyl thiophene-2-carboxylate

Formula

C6 H6 O2 S

Formal charge

0

Molecular weight

142.176 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(OC)c1sccc1
SMILES CACTVS 3.341 COC(=O)c1sccc1
SMILES OpenEye OEToolkits 1.5.0 COC(=O)c1cccs1
Canonical SMILES CACTVS 3.341 COC(=O)c1sccc1
Canonical SMILES OpenEye OEToolkits 1.5.0 COC(=O)c1cccs1

IUPAC InChI

InChI=1S/C6H6O2S/c1-8-6(7)5-3-2-4-9-5/h2-4H,1H3

IUPAC InChI key

PGBFYLVIMDQYMS-UHFFFAOYSA-N
54D

wwPDB Information

Atom count

15 (9 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-05-23

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned