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- ChemComp-4KV: 3-[2-chloranyl-2-[dimethyl(oxidanyl)-{4}-sulfanyl]-4-ethylsulfany... -

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Basic information

EntryDatabase: PDB chemical components / ID: 4KV
NameName: 3-[2-chloranyl-2-[dimethyl(oxidanyl)-{4}-sulfanyl]-4-ethylsulfanyl-1-oxa-3{3}-thia-2{4}-platinacyclohexa-3,5-dien-6-yl]phenol

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Chemical information

Composition
Formula: C13H18ClO3PtS3 / Number of atoms: 39 / Formula weight: 549.006 / Formal charge: 0
Others

4z3m

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4KV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4Z3M
History
Create componentApr 1, 2015
Initial releaseSep 2, 2015
External linksUniChem / ChemSpider / 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 3.385CCSC(=S)C=C(O[Pt](Cl)[S](C)(C)O)c1cccc(O)c1
OpenEye OEToolkits 1.9.2CCSC1=[S][Pt](OC(=C1)c2cccc(c2)O)(S(C)(C)O)Cl

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SMILES CANONICAL

CACTVS 3.385CCSC(=S)C=C(O[Pt](Cl)[S](C)(C)O)c1cccc(O)c1
OpenEye OEToolkits 1.9.2CCSC1=[S][Pt](OC(=C1)c2cccc(c2)O)(S(C)(C)O)Cl

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InChI

InChI 1.03InChI=1S/C11H12O2S2.C2H7OS.ClH.Pt/c1-2-15-11(14)7-10(13)8-4-3-5-9(12)6-8;1-4(2)3;;/h3-7,12-13H,2H2,1H3;3H,1-2H3;1H;/q;+1;;+1/p-2/b10-7-;;;

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InChIKey

InChI 1.03WTWNXRGJOPEVSJ-SULXSYCDSA-L

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PDB entries

Showing all 2 items

PDB-4z3m:
X-ray structure of the adduct formed in the reaction between lysozyme and a platinum(II) Complex with S,O Bidentate Ligands (9b)

PDB-4z41:
X-ray structure of the adduct formed in the reaction between lysozyme and a platinum(II) Compound with a S,O Bidentate Ligand (9a=Chloro-(1-(3'-hydroxy)-3-(methylthio)-3-thioxo-prop-1-en-1-olate-O,S)-(dimethylsulfoxide-S)-platinum(II))

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