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- ChemComp-D4J: (2S)-5-[(2-chlorophenyl)sulfanyl]-6'-(4-fluorophenoxy)-4-hydroxy-... -

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Basic information

EntryDatabase: PDB chemical components / ID: D4J
NameName: (2S)-5-[(2-chlorophenyl)sulfanyl]-6'-(4-fluorophenoxy)-4-hydroxy-2-(thiophen-3-yl)-2,3-dihydro[2,2'-bipyridin]-6(1H)-one

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Chemical information

Composition
Formula: C26H18ClFN2O3S2 / Number of atoms: 53 / Formula weight: 525.014 / Formal charge: 0
Others

6bb2

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: D4J / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6BB2
History
Create componentOct 17, 2017
Initial releaseOct 24, 2018
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

ACDLabs 12.01c1c(ccc(c1)F)Oc5cccc(C2(CC(=C(C(=O)N2)Sc3c(Cl)cccc3)O)c4cscc4)n5
CACTVS 3.385OC1=C(Sc2ccccc2Cl)C(=O)N[C](C1)(c3cscc3)c4cccc(Oc5ccc(F)cc5)n4
OpenEye OEToolkits 2.0.6c1ccc(c(c1)SC2=C(CC(NC2=O)(c3ccsc3)c4cccc(n4)Oc5ccc(cc5)F)O)Cl

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SMILES CANONICAL

CACTVS 3.385OC1=C(Sc2ccccc2Cl)C(=O)N[C@@](C1)(c3cscc3)c4cccc(Oc5ccc(F)cc5)n4
OpenEye OEToolkits 2.0.6c1ccc(c(c1)SC2=C(C[C@](NC2=O)(c3ccsc3)c4cccc(n4)Oc5ccc(cc5)F)O)Cl

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InChI

InChI 1.03InChI=1S/C26H18ClFN2O3S2/c27-19-4-1-2-5-21(19)35-24-20(31)14-26(30-25(24)32,16-12-13-34-15-16)22-6-3-7-23(29-22)33-18-10-8-17(28)9-11-18/h1-13,15,31H,14H2,(H,30,32)/t26-/m0/s1

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InChIKey

InChI 1.03XFNQOQKMMIFYDK-SANMLTNESA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S)-5-[(2-chlorophenyl)sulfanyl]-6'-(4-fluorophenoxy)-4-hydroxy-2-(thiophen-3-yl)-2,3-dihydro[2,2'-bipyridin]-6(1H)-one
OpenEye OEToolkits 2.0.6(2~{S})-5-(2-chlorophenyl)sulfanyl-2-[6-(4-fluoranylphenoxy)pyridin-2-yl]-4-oxidanyl-2-thiophen-3-yl-1,3-dihydropyridin-6-one

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PDB entries

Showing all 1 items

PDB-6bb2:
Lactate Dehydrogenase in complex with inhibitor (S)-5-((2-chlorophenyl)thio)-6'-(4-fluorophenoxy)-4-hydroxy-2-(thiophen-3-yl)-2,3-dihydro-[2,2'-bipyridin]-6(1H)-one

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