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- ChemComp-6L6: methyl (2Z)-3-hydroxy-3-(3-hydroxyphenyl)prop-2-ene(dithioate) -

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Basic information

EntryDatabase: PDB chemical components / ID: 6L6
NameName: methyl (2Z)-3-hydroxy-3-(3-hydroxyphenyl)prop-2-ene(dithioate)

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Chemical information

Composition
Formula: C10H10O2S2 / Number of atoms: 24 / Formula weight: 226.315 / Formal charge: 0
Others

5jlg

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6L6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5JLG
History
Create componentApr 27, 2016
Initial releaseAug 3, 2016
External linksUniChem / ChemSpider / Nikkaji / PubChem / 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 12.01C(\O)(c1cc(ccc1)O)=C\C(=S)SC
CACTVS 3.385CSC(=S)C=C(O)c1cccc(O)c1
OpenEye OEToolkits 2.0.4CSC(=S)C=C(c1cccc(c1)O)O

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SMILES CANONICAL

CACTVS 3.385CSC(=S)\C=C(O)\c1cccc(O)c1
OpenEye OEToolkits 2.0.4CSC(=S)/C=C(/c1cccc(c1)O)\O

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InChI

InChI 1.03InChI=1S/C10H10O2S2/c1-14-10(13)6-9(12)7-3-2-4-8(11)5-7/h2-6,11-12H,1H3/b9-6-

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InChIKey

InChI 1.03MOMLKGNSDNGKFJ-TWGQIWQCSA-N

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SYSTEMATIC NAME

ACDLabs 12.01methyl (2Z)-3-hydroxy-3-(3-hydroxyphenyl)prop-2-ene(dithioate)
OpenEye OEToolkits 2.0.4methyl (~{Z})-3-(3-hydroxyphenyl)-3-oxidanyl-prop-2-enedithioate

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PDB entries

Showing all 1 items

PDB-5jlg:
The X-ray structure of the adduct formed in the reaction between bovine pancreatic ribonuclease and compound I, a piano-stool organometallic Ru(II) arene compound containing an O,S-chelating ligand

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