Chemical Components in the PDB

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TCV : Summary

Code

TCV

One-letter code

X

Molecule name

1,1,2-trichloroethene

Systematic names

ProgramVersionName
ACDLabs 12.01 1,1,2-trichloroethene
OpenEye OEToolkits 1.7.6 1,1,2-tris(chloranyl)ethene

Formula

C2 H Cl3

Formal charge

0

Molecular weight

131.388 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Cl[C@H]=C(Cl)Cl
SMILES CACTVS 3.385 ClC=C(Cl)Cl
SMILES OpenEye OEToolkits 1.7.6 C(=C(Cl)Cl)Cl
Canonical SMILES CACTVS 3.385 ClC=C(Cl)Cl
Canonical SMILES OpenEye OEToolkits 1.7.6 C(=C(Cl)Cl)Cl

IUPAC InChI

InChI=1S/C2HCl3/c3-1-2(4)5/h1H

IUPAC InChI key

XSTXAVWGXDQKEL-UHFFFAOYSA-N
TCV

wwPDB Information

Atom count

6 (5 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-06-25

Last modified at

2014-10-10

Status

Released

Obsoleted

Not Assigned