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- ChemComp-8ZO: prop-2-enyl (3R)-1,1-bis(oxidanylidene)-2,3-dihydro-1-benzothioph... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8ZO
NameName: prop-2-enyl (3R)-1,1-bis(oxidanylidene)-2,3-dihydro-1-benzothiophene-3-carboxylate

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Chemical information

Composition
Formula: C12H12O4S / Number of atoms: 29 / Formula weight: 252.286 / Formal charge: 0
Others

5yqv
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8ZO / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5YQV
History
Create componentNov 13, 2017
Initial releaseAug 19, 2020
External linksUniChem / ChemSpider / PubChem / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385C=CCOC(=O)[CH]1C[S](=O)(=O)c2ccccc12
OpenEye OEToolkits 2.0.6C=CCOC(=O)C1CS(=O)(=O)c2c1cccc2

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SMILES CANONICAL

CACTVS 3.385C=CCOC(=O)[C@@H]1C[S](=O)(=O)c2ccccc12
OpenEye OEToolkits 2.0.6C=CCOC(=O)[C@@H]1CS(=O)(=O)c2c1cccc2

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InChI

InChI 1.03InChI=1S/C12H12O4S/c1-2-7-16-12(13)10-8-17(14,15)11-6-4-3-5-9(10)11/h2-6,10H,1,7-8H2/t10-/m1/s1

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InChIKey

InChI 1.03FZYNHWOAZRRURO-SNVBAGLBSA-N

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PDB-6kx3:
Crystal structure of RhoA protein with covalent inhibitor DC-Rhoin

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