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- ChemComp-GN2: (2~{S})-5-(2-chlorophenyl)sulfanyl-2-(4-morpholin-4-ylphenyl)-4-o... -

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Basic information

EntryDatabase: PDB chemical components / ID: GN2
NameName: (2~{S})-5-(2-chlorophenyl)sulfanyl-2-(4-morpholin-4-ylphenyl)-4-oxidanyl-2-thiophen-3-yl-1,3-dihydropyridin-6-one

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Chemical information

Composition
Formula: C25H23ClN2O3S2 / Number of atoms: 56 / Formula weight: 499.045 / Formal charge: 0
Others

5ixy

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: GN2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5IXY
History
Create componentJul 28, 2016
Initial releaseSep 14, 2016
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

CACTVS 3.385OC1=C(Sc2ccccc2Cl)C(=O)N[C](C1)(c3cscc3)c4ccc(cc4)N5CCOCC5
OpenEye OEToolkits 2.0.5c1ccc(c(c1)SC2=C(CC(NC2=O)(c3ccc(cc3)N4CCOCC4)c5ccsc5)O)Cl

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SMILES CANONICAL

CACTVS 3.385OC1=C(Sc2ccccc2Cl)C(=O)N[C@](C1)(c3cscc3)c4ccc(cc4)N5CCOCC5
OpenEye OEToolkits 2.0.5c1ccc(c(c1)SC2=C(C[C@](NC2=O)(c3ccc(cc3)N4CCOCC4)c5ccsc5)O)Cl

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InChI

InChI 1.03InChI=1S/C25H23ClN2O3S2/c26-20-3-1-2-4-22(20)33-23-21(29)15-25(27-24(23)30,18-9-14-32-16-18)17-5-7-19(8-6-17)28-10-12-31-13-11-28/h1-9,14,16,29H,10-13,15H2,(H,27,30)/t25-/m0/s1

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InChIKey

InChI 1.03SUFXXEIVBZJOAP-VWLOTQADSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.5(2~{S})-5-(2-chlorophenyl)sulfanyl-2-(4-morpholin-4-ylphenyl)-4-oxidanyl-2-thiophen-3-yl-1,3-dihydropyridin-6-one

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PDB entries

Showing all 1 items

PDB-5ixy:
Lactate Dehydrogenase in complex with hydroxylactam inhibitor compound 31: (2~{S})-5-(2-chlorophenyl)sulfanyl-2-(4-morpholin-4-ylphenyl)-4-oxidanyl-2-thiophen-3-yl-1,3-dihydropyridin-6-one

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