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- ChemComp-D0V: (2R)-5-[(2-chlorophenyl)sulfanyl]-6'-[(4-fluorophenyl)amino]-4-hy... -

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Basic information

EntryDatabase: PDB chemical components / ID: D0V
NameName: (2R)-5-[(2-chlorophenyl)sulfanyl]-6'-[(4-fluorophenyl)amino]-4-hydroxy-2-(thiophen-3-yl)-2,3-dihydro[2,2'-bipyridin]-6(1H)-one

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Chemical information

Composition
Formula: C26H19ClFN3O2S2 / Number of atoms: 54 / Formula weight: 524.029 / Formal charge: 0
Others

6bag

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: D0V / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6BAG
History
Create componentOct 13, 2017
Initial releaseOct 17, 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 12.01C=1(C(=O)NC(CC=1O)(c2ccsc2)c3cccc(n3)Nc4ccc(cc4)F)Sc5ccccc5Cl
CACTVS 3.385OC1=C(Sc2ccccc2Cl)C(=O)N[C](C1)(c3cscc3)c4cccc(Nc5ccc(F)cc5)n4
OpenEye OEToolkits 2.0.6c1ccc(c(c1)SC2=C(CC(NC2=O)(c3ccsc3)c4cccc(n4)Nc5ccc(cc5)F)O)Cl

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SMILES CANONICAL

CACTVS 3.385OC1=C(Sc2ccccc2Cl)C(=O)N[C@](C1)(c3cscc3)c4cccc(Nc5ccc(F)cc5)n4
OpenEye OEToolkits 2.0.6c1ccc(c(c1)SC2=C(C[C@@](NC2=O)(c3ccsc3)c4cccc(n4)Nc5ccc(cc5)F)O)Cl

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InChI

InChI 1.03InChI=1S/C26H19ClFN3O2S2/c27-19-4-1-2-5-21(19)35-24-20(32)14-26(31-25(24)33,16-12-13-34-15-16)22-6-3-7-23(30-22)29-18-10-8-17(28)9-11-18/h1-13,15,32H,14H2,(H,29,30)(H,31,33)/t26-/m1/s1

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InChIKey

InChI 1.03DWLKRUDKKCFGMS-AREMUKBSSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2R)-5-[(2-chlorophenyl)sulfanyl]-6'-[(4-fluorophenyl)amino]-4-hydroxy-2-(thiophen-3-yl)-2,3-dihydro[2,2'-bipyridin]-6(1H)-one
OpenEye OEToolkits 2.0.6(2~{R})-5-(2-chlorophenyl)sulfanyl-2-[6-[(4-fluorophenyl)amino]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-6bag:
Lactate Dehydrogenase in complex with inhibitor (R)-5-((2-chlorophenyl)thio)-6'-((4-fluorophenyl)amino)-4-hydroxy-2-(thiophen-3-yl)-2,3-dihydro-[2,2'-bipyridin]-6(1H)-one

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