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- ChemComp-PK1: (5R)-3-(3,4-dichlorophenyl)-5-(4-hydroxyphenyl)-1,5-dimethyl-2-th... -

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Basic information

EntryDatabase: PDB chemical components / ID: PK1
NameName: (5R)-3-(3,4-dichlorophenyl)-5-(4-hydroxyphenyl)-1,5-dimethyl-2-thioxoimidazolidin-4-one

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Chemical information

Composition
Formula: C17H14Cl2N2O2S / Number of atoms: 38 / Formula weight: 381.276 / Formal charge: 0
Others

3v4a

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: PK1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3V4A
History
Create componentDec 20, 2011
Initial releaseAug 31, 2012
External linksUniChem / ChemSpider / ChEMBL / PubChem / PubChem_TPharma / 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 12.01Clc3ccc(N2C(=S)N(C)C(c1ccc(O)cc1)(C2=O)C)cc3Cl
CACTVS 3.370CN1C(=S)N(C(=O)[C]1(C)c2ccc(O)cc2)c3ccc(Cl)c(Cl)c3
OpenEye OEToolkits 1.7.6CC1(C(=O)N(C(=S)N1C)c2ccc(c(c2)Cl)Cl)c3ccc(cc3)O

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SMILES CANONICAL

CACTVS 3.370CN1C(=S)N(C(=O)[C@@]1(C)c2ccc(O)cc2)c3ccc(Cl)c(Cl)c3
OpenEye OEToolkits 1.7.6C[C@]1(C(=O)N(C(=S)N1C)c2ccc(c(c2)Cl)Cl)c3ccc(cc3)O

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InChI

InChI 1.03InChI=1S/C17H14Cl2N2O2S/c1-17(10-3-6-12(22)7-4-10)15(23)21(16(24)20(17)2)11-5-8-13(18)14(19)9-11/h3-9,22H,1-2H3/t17-/m1/s1

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InChIKey

InChI 1.03YPONBLYNQFHCLA-QGZVFWFLSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(5R)-3-(3,4-dichlorophenyl)-5-(4-hydroxyphenyl)-1,5-dimethyl-2-thioxoimidazolidin-4-one
OpenEye OEToolkits 1.7.6(5R)-3-(3,4-dichlorophenyl)-5-(4-hydroxyphenyl)-1,5-dimethyl-2-sulfanylidene-imidazolidin-4-one

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PDB entries

Showing all 1 items

PDB-3v4a:
Structure of ar lbd with activator peptide and sarm inhibitor 2

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