Chemical Components in the PDB

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T4W : Summary

Code

T4W

One-letter code

X

Molecule name

2-(2-cyanophenyl)sulfanyl-~{N}-(2-sulfanylethyl)benzamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 2-(2-cyanophenyl)sulfanyl-~{N}-(2-sulfanylethyl)benzamide

Formula

C16 H14 N2 O S2

Formal charge

0

Molecular weight

314.425 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 SCCNC(=O)c1ccccc1Sc2ccccc2C#N
SMILES OpenEye OEToolkits 2.0.7 c1ccc(c(c1)C#N)Sc2ccccc2C(=O)NCCS
Canonical SMILES CACTVS 3.385 SCCNC(=O)c1ccccc1Sc2ccccc2C#N
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(c(c1)C#N)Sc2ccccc2C(=O)NCCS

IUPAC InChI

InChI=1S/C16H14N2OS2/c17-11-12-5-1-3-7-14(12)21-15-8-4-2-6-13(15)16(19)18-9-10-20/h1-8,20H,9-10H2,(H,18,19)

IUPAC InChI key

WBGJMSQTNYMXAQ-UHFFFAOYSA-N
T4W

wwPDB Information

Atom count

35 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-12-15

Last modified at

2021-07-02

Status

Released

Obsoleted

Not Assigned