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- ChemComp-EMT: 2-(ETHYLMERCURI-THIO)-BENZOIC ACID -

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Basic information

EntryDatabase: PDB chemical components / ID: EMT
NameName: 2-(ethylmercuri-thio)-benzoic acid

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Chemical information

Composition
Formula: C9H10HgO2S / Number of atoms: 23 / Formula weight: 382.83 / Formal charge: 0
Others

1kdg

T0M

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: EMT / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1KDG / Replaces: T0M
History
Create componentNov 26, 2001
Modify descriptorJun 4, 2011
Other modificationSep 12, 2014
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChemicalBook / CompTox / DrugBank / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / 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 10.04O=C(O)c1ccccc1S[Hg]CC
CACTVS 3.341CC[Hg]Sc1ccccc1C(O)=O
OpenEye OEToolkits 1.5.0CC[Hg]Sc1ccccc1C(=O)O

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SMILES CANONICAL

CACTVS 3.341CC[Hg]Sc1ccccc1C(O)=O
OpenEye OEToolkits 1.5.0CC[Hg]Sc1ccccc1C(=O)O

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InChI

InChI 1.03InChI=1S/C7H6O2S.C2H5.Hg/c8-7(9)5-3-1-2-4-6(5)10;1-2;/h1-4,10H,(H,8,9);1H2,2H3;/q;;+1/p-1

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InChIKey

InChI 1.03HXQVQGWHFRNKMS-UHFFFAOYSA-M

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SYSTEMATIC NAME

ACDLabs 10.04ethyl[2-(sulfanyl-kappaS)benzoato]mercury
OpenEye OEToolkits 1.5.0(2-carboxyphenyl)sulfanyl-ethyl-mercury

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PDB entries

Showing all 5 items

PDB-1kdg:
Crystal structure of the flavin domain of cellobiose dehydrogenase

PDB-1o9l:
Succinate:Coenzyme-A Transferase (pig heart)

PDB-2ypd:
Crystal structure of the Jumonji domain of human Jumonji domain containing 1C protein

PDB-3a0w:
Catalytic domain of histidine kinase ThkA (TM1359) for MAD phasing (nucleotide free form 2, orthorombic)

PDB-4gsr:
Structural basis for the inhibition of Mycobacterium tuberculosis L,D-transpeptidase by meropenem, a drug effective against extensively drug-resistant strains

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