Chemical Components in the PDB

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60P : Summary

Code

60P

One-letter code

X

Molecule name

3-methylthiophene-2-carboxylic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.4 3-methylthiophene-2-carboxylic acid

Formula

C6 H6 O2 S

Formal charge

0

Molecular weight

142.176 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cc1ccsc1C(O)=O
SMILES OpenEye OEToolkits 2.0.4 Cc1ccsc1C(=O)O
Canonical SMILES CACTVS 3.385 Cc1ccsc1C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.4 Cc1ccsc1C(=O)O

IUPAC InChI

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

IUPAC InChI key

IFLKEBSJTZGCJG-UHFFFAOYSA-N
60P

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

2016-01-12

Last modified at

2016-04-22

Status

Released

Obsoleted

Not Assigned