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- ChemComp-D4A: (6R)-3-[(2-chlorophenyl)sulfanyl]-6-{6-[(4-fluorophenyl)amino]pyr... -

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Basic information

EntryDatabase: PDB chemical components / ID: D4A
NameName: (6R)-3-[(2-chlorophenyl)sulfanyl]-6-{6-[(4-fluorophenyl)amino]pyridin-2-yl}-4-hydroxy-6-(thiophen-3-yl)-5,6-dihydro-2H-pyran-2-one

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Chemical information

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

6bb3

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: D4A / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6BB3
History
Create componentOct 17, 2017
Initial releaseOct 24, 2018
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 12.01c1c(ccc(c1)F)Nc5cccc(C3(c2cscc2)CC(=C(C(=O)O3)Sc4ccccc4Cl)O)n5
CACTVS 3.385OC1=C(Sc2ccccc2Cl)C(=O)O[C](C1)(c3cscc3)c4cccc(Nc5ccc(F)cc5)n4
OpenEye OEToolkits 2.0.6c1ccc(c(c1)SC2=C(CC(OC2=O)(c3ccsc3)c4cccc(n4)Nc5ccc(cc5)F)O)Cl

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SMILES CANONICAL

CACTVS 3.385OC1=C(Sc2ccccc2Cl)C(=O)O[C@](C1)(c3cscc3)c4cccc(Nc5ccc(F)cc5)n4
OpenEye OEToolkits 2.0.6c1ccc(c(c1)SC2=C(C[C@@](OC2=O)(c3ccsc3)c4cccc(n4)Nc5ccc(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(33-25(24)32,16-12-13-34-15-16)22-6-3-7-23(30-22)29-18-10-8-17(28)9-11-18/h1-13,15,31H,14H2,(H,29,30)/t26-/m1/s1

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InChIKey

InChI 1.03FGGVZLMILAHJIQ-AREMUKBSSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(6R)-3-[(2-chlorophenyl)sulfanyl]-6-{6-[(4-fluorophenyl)amino]pyridin-2-yl}-4-hydroxy-6-(thiophen-3-yl)-5,6-dihydro-2H-pyran-2-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-3~{H}-pyran-6-one

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PDB entries

Showing all 1 items

PDB-6bb3:
Lactate Dehydrogenase in complex with inhibitor 3-((2-chlorophenyl)thio)-6-(6-((4-fluorophenyl)amino)pyridin-2-yl)-4-hydroxy-6-(thiophen-3-yl)-5,6-dihydro-2H-pyran-2-one

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