Chemical Components in the PDB

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81M : Summary

Code

81M

One-letter code

X

Molecule name

4-(ethylsulfanyl)benzoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 4-(ethylsulfanyl)benzoic acid
OpenEye OEToolkits 2.0.6 4-ethylsulfanylbenzoic acid

Formula

C9 H10 O2 S

Formal charge

0

Molecular weight

182.239 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(O)(c1ccc(SCC)cc1)=O
SMILES CACTVS 3.385 CCSc1ccc(cc1)C(O)=O
SMILES OpenEye OEToolkits 2.0.6 CCSc1ccc(cc1)C(=O)O
Canonical SMILES CACTVS 3.385 CCSc1ccc(cc1)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 CCSc1ccc(cc1)C(=O)O

IUPAC InChI

InChI=1S/C9H10O2S/c1-2-12-8-5-3-7(4-6-8)9(10)11/h3-6H,2H2,1H3,(H,10,11)

IUPAC InChI key

LDYCQBKCUOVGDA-UHFFFAOYSA-N
81M

wwPDB Information

Atom count

22 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-12-14

Last modified at

2018-06-08

Status

Released

Obsoleted

Not Assigned