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- ChemComp-D0Y: (6R)-3-[(2-chlorophenyl)sulfanyl]-6-{3-[(4-fluorophenyl)amino]phe... -

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Basic information

EntryDatabase: PDB chemical components / ID: D0Y
NameName: (6R)-3-[(2-chlorophenyl)sulfanyl]-6-{3-[(4-fluorophenyl)amino]phenyl}-4-hydroxy-6-(thiophen-3-yl)-5,6-dihydro-2H-pyran-2-one

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Chemical information

Composition
Formula: C27H19ClFNO3S2 / Number of atoms: 54 / Formula weight: 524.026 / Formal charge: 0
Others

6bad

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: D0Y / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6BAD
History
Create componentOct 13, 2017
Initial releaseOct 17, 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 12.01C=1(C(=O)OC(CC=1O)(c3cc(Nc2ccc(cc2)F)ccc3)c4ccsc4)Sc5ccccc5Cl
CACTVS 3.385OC1=C(Sc2ccccc2Cl)C(=O)O[C](C1)(c3cscc3)c4cccc(Nc5ccc(F)cc5)c4
OpenEye OEToolkits 2.0.6c1ccc(c(c1)SC2=C(CC(OC2=O)(c3cccc(c3)Nc4ccc(cc4)F)c5ccsc5)O)Cl

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SMILES CANONICAL

CACTVS 3.385OC1=C(Sc2ccccc2Cl)C(=O)O[C@@](C1)(c3cscc3)c4cccc(Nc5ccc(F)cc5)c4
OpenEye OEToolkits 2.0.6c1ccc(c(c1)SC2=C(C[C@@](OC2=O)(c3cccc(c3)Nc4ccc(cc4)F)c5ccsc5)O)Cl

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InChI

InChI 1.03InChI=1S/C27H19ClFNO3S2/c28-22-6-1-2-7-24(22)35-25-23(31)15-27(33-26(25)32,18-12-13-34-16-18)17-4-3-5-21(14-17)30-20-10-8-19(29)9-11-20/h1-14,16,30-31H,15H2/t27-/m1/s1

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InChIKey

InChI 1.03QPBCHTHNMVCMPG-HHHXNRCGSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(6R)-3-[(2-chlorophenyl)sulfanyl]-6-{3-[(4-fluorophenyl)amino]phenyl}-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-[3-[(4-fluorophenyl)amino]phenyl]-4-oxidanyl-2-thiophen-3-yl-3~{H}-pyran-6-one

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PDB entries

Showing all 1 items

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

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