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- ChemComp-6KE: (2S)-2-{[4-(4-chlorophenyl)-5-cyano-6-oxo-1,6-dihydropyrimidin-2-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6KE
NameName: (2S)-2-{[4-(4-chlorophenyl)-5-cyano-6-oxo-1,6-dihydropyrimidin-2-yl]sulfanyl}-N-(4-sulfamoylphenyl)propanamide

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Chemical information

Composition
Formula: C20H16ClN5O4S2 / Number of atoms: 48 / Formula weight: 489.955 / Formal charge: 0
Others

5j8z

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6KE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5J8Z
History
Create componentApr 22, 2016
Initial releaseJun 29, 2016
External linksUniChem / ChemSpider / PubChem / ZINC / 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 12.01c1(S(=O)(=O)N)ccc(cc1)NC(=O)C(SC=2NC(=O)C(=C(N=2)c3ccc(cc3)Cl)C#N)C
CACTVS 3.385C[CH](SC1=NC(=C(C#N)C(=O)N1)c2ccc(Cl)cc2)C(=O)Nc3ccc(cc3)[S](N)(=O)=O
OpenEye OEToolkits 2.0.4CC(C(=O)Nc1ccc(cc1)S(=O)(=O)N)SC2=NC(=C(C(=O)N2)C#N)c3ccc(cc3)Cl

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SMILES CANONICAL

CACTVS 3.385C[C@H](SC1=NC(=C(C#N)C(=O)N1)c2ccc(Cl)cc2)C(=O)Nc3ccc(cc3)[S](N)(=O)=O
OpenEye OEToolkits 2.0.4C[C@@H](C(=O)Nc1ccc(cc1)S(=O)(=O)N)SC2=NC(=C(C(=O)N2)C#N)c3ccc(cc3)Cl

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InChI

InChI 1.03InChI=1S/C20H16ClN5O4S2/c1-11(18(27)24-14-6-8-15(9-7-14)32(23,29)30)31-20-25-17(16(10-22)19(28)26-20)12-2-4-13(21)5-3-12/h2-9,11H,1H3,(H,24,27)(H2,23,29,30)(H,25,26,28)/t11-/m0/s1

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InChIKey

InChI 1.03JDIGFAGHWNBGPU-NSHDSACASA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S)-2-{[4-(4-chlorophenyl)-5-cyano-6-oxo-1,6-dihydropyrimidin-2-yl]sulfanyl}-N-(4-sulfamoylphenyl)propanamide
OpenEye OEToolkits 2.0.4(2~{S})-2-[[4-(4-chlorophenyl)-5-cyano-6-oxidanylidene-1~{H}-pyrimidin-2-yl]sulfanyl]-~{N}-(4-sulfamoylphenyl)propanamide

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PDB entries

Showing all 1 items

PDB-5j8z:
Human carbonic anhydrase II in complex with ligand

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