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- ChemComp-TCV: 1,1,2-trichloroethene -

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Basic information

EntryDatabase: PDB chemical components / ID: TCV
NameName: 1,1,2-trichloroethene

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Chemical information

Composition
Formula: C2HCl3 / Number of atoms: 6 / Formula weight: 131.388 / Formal charge: 0
Others

4ur0

Type: non-polymer / PDB classification: HETAIN / Three letter code: TCV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4UR0
History
Create componentJun 25, 2014
Initial releaseOct 15, 2014
External linksUniChem / ChemSpider / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / DrugBank / HMDB / KEGG_Ligand / Metabolights / NMRShiftDB / Nikkaji / PubChem / PubChem_TPharma / Rhea / SureChEMBL / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

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

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SMILES CANONICAL

CACTVS 3.385ClC=C(Cl)Cl
OpenEye OEToolkits 1.7.6C(=C(Cl)Cl)Cl

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InChI

InChI 1.03InChI=1S/C2HCl3/c3-1-2(4)5/h1H

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InChIKey

InChI 1.03XSTXAVWGXDQKEL-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011,1,2-trichloroethene
OpenEye OEToolkits 1.7.61,1,2-tris(chloranyl)ethene

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PDB entries

Showing all 1 items

PDB-4ur0:
Crystal structure of the PCE reductive dehalogenase from S. multivorans in complex with trichloroethene

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