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- ChemComp-W13: (5R)-2-[(2-chlorophenyl)sulfanyl]-5-[2,6-dichloro-3-(tetrahydro-2... -

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Basic information

EntryDatabase: PDB chemical components / ID: W13
NameName: (5R)-2-[(2-chlorophenyl)sulfanyl]-5-[2,6-dichloro-3-(tetrahydro-2H-pyran-4-ylamino)phenyl]-3-hydroxycyclohex-2-en-1-one

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Chemical information

Composition
Formula: C23H22Cl3NO3S / Number of atoms: 53 / Formula weight: 498.85 / Formal charge: 0
Others

4r69

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: W13 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4R69
History
Create componentAug 26, 2014
Initial releaseDec 24, 2014
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

ACDLabs 12.01Clc4ccccc4SC3=C(O)CC(c2c(Cl)c(NC1CCOCC1)ccc2Cl)CC3=O
CACTVS 3.385OC1=C(Sc2ccccc2Cl)C(=O)C[CH](C1)c3c(Cl)ccc(NC4CCOCC4)c3Cl
OpenEye OEToolkits 1.7.6c1ccc(c(c1)SC2=C(CC(CC2=O)c3c(ccc(c3Cl)NC4CCOCC4)Cl)O)Cl

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SMILES CANONICAL

CACTVS 3.385OC1=C(Sc2ccccc2Cl)C(=O)C[C@@H](C1)c3c(Cl)ccc(NC4CCOCC4)c3Cl
OpenEye OEToolkits 1.7.6c1ccc(c(c1)SC2=C(C[C@H](CC2=O)c3c(ccc(c3Cl)NC4CCOCC4)Cl)O)Cl

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InChI

InChI 1.03InChI=1S/C23H22Cl3NO3S/c24-15-3-1-2-4-20(15)31-23-18(28)11-13(12-19(23)29)21-16(25)5-6-17(22(21)26)27-14-7-9-30-10-8-14/h1-6,13-14,27-28H,7-12H2/t13-/m1/s1

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InChIKey

InChI 1.03CJPAFXZVJQAZMQ-CYBMUJFWSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(5R)-2-[(2-chlorophenyl)sulfanyl]-5-[2,6-dichloro-3-(tetrahydro-2H-pyran-4-ylamino)phenyl]-3-hydroxycyclohex-2-en-1-one
OpenEye OEToolkits 1.7.6(5R)-5-[2,6-bis(chloranyl)-3-(oxan-4-ylamino)phenyl]-2-(2-chlorophenyl)sulfanyl-3-oxidanyl-cyclohex-2-en-1-one

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PDB entries

Showing all 1 items

PDB-4r69:
Lactate Dehydrogenase in complex with inhibitor compound 13

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