Chemical Components in the PDB

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6WT : Summary

Code

6WT

One-letter code

X

Molecule name

1-chloranyl-4-[2,2,2-tris(chloranyl)-1-(4-chlorophenyl)ethyl]benzene

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.5 1-chloranyl-4-[2,2,2-tris(chloranyl)-1-(4-chlorophenyl)ethyl]benzene

Formula

C14 H9 Cl5

Formal charge

0

Molecular weight

354.486 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Clc1ccc(cc1)C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl
SMILES OpenEye OEToolkits 2.0.5 c1cc(ccc1C(c2ccc(cc2)Cl)C(Cl)(Cl)Cl)Cl
Canonical SMILES CACTVS 3.385 Clc1ccc(cc1)C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl
Canonical SMILES OpenEye OEToolkits 2.0.5 c1cc(ccc1C(c2ccc(cc2)Cl)C(Cl)(Cl)Cl)Cl

IUPAC InChI

InChI=1S/C14H9Cl5/c15-11-5-1-9(2-6-11)13(14(17,18)19)10-3-7-12(16)8-4-10/h1-8,13H

IUPAC InChI key

YVGGHNCTFXOJCH-UHFFFAOYSA-N
6WT

wwPDB Information

Atom count

28 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-07-11

Last modified at

2017-02-10

Status

Released

Obsoleted

Not Assigned