Chemical Components in the PDB

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WL1 : Summary

Code

WL1

One-letter code

X

Molecule name

methyl 4-sulfanylbenzoate

Systematic names

ProgramVersionName
ACDLabs 12.01 methyl 4-sulfanylbenzoate
OpenEye OEToolkits 2.0.7 methyl 4-sulfanylbenzoate

Formula

C8 H8 O2 S

Formal charge

0

Molecular weight

168.213 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1c(C(OC)=O)ccc(c1)S
SMILES CACTVS 3.385 COC(=O)c1ccc(S)cc1
SMILES OpenEye OEToolkits 2.0.7 COC(=O)c1ccc(cc1)S
Canonical SMILES CACTVS 3.385 COC(=O)c1ccc(S)cc1
Canonical SMILES OpenEye OEToolkits 2.0.7 COC(=O)c1ccc(cc1)S

IUPAC InChI

InChI=1S/C8H8O2S/c1-10-8(9)6-2-4-7(11)5-3-6/h2-5,11H,1H3

IUPAC InChI key

BTZOMWXSWVOOHG-UHFFFAOYSA-N
WL1

wwPDB Information

Atom count

19 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-10-30

Last modified at

2020-11-06

Status

Released

Obsoleted

Not Assigned