Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

7WL : Summary

Code

7WL

One-letter code

X

Molecule name

3-{[2-Ethoxy-5-(trifluoromethyl)benzyl]sulfanyl}-N-(phenylsulfonyl)thiophene-2-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 3-[[2-ethoxy-5-(trifluoromethyl)phenyl]methylsulfanyl]-~{N}-(phenylsulfonyl)thiophene-2-carboxamide

Formula

C21 H18 F3 N O4 S3

Formal charge

0

Molecular weight

501.562 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCOc1ccc(cc1CSc2ccsc2C(=O)N[S](=O)(=O)c3ccccc3)C(F)(F)F
SMILES OpenEye OEToolkits 2.0.6 CCOc1ccc(cc1CSc2ccsc2C(=O)NS(=O)(=O)c3ccccc3)C(F)(F)F
Canonical SMILES CACTVS 3.385 CCOc1ccc(cc1CSc2ccsc2C(=O)N[S](=O)(=O)c3ccccc3)C(F)(F)F
Canonical SMILES OpenEye OEToolkits 2.0.6 CCOc1ccc(cc1CSc2ccsc2C(=O)NS(=O)(=O)c3ccccc3)C(F)(F)F

IUPAC InChI

InChI=1S/C21H18F3NO4S3/c1-2-29-17-9-8-15(21(22,23)24)12-14(17)13-31-18-10-11-30-19(18)20(26)25-32(27,28)16-6-4-3-5-7-16/h3-12H,2,13H2,1H3,(H,25,26)

IUPAC InChI key

AKXBLDKCMACKRY-UHFFFAOYSA-N
7WL

wwPDB Information

Atom count

50 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-01-27

Last modified at

2017-07-21

Status

Released

Obsoleted

Not Assigned