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- ChemComp-6FT: 5-hydroxy-4-oxo-1-[(4'-sulfamoyl[1,1'-biphenyl]-4-yl)methyl]-1,4-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6FT
NameName: 5-hydroxy-4-oxo-1-[(4'-sulfamoyl[1,1'-biphenyl]-4-yl)methyl]-1,4-dihydropyridine-3-carboxylic acid

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Chemical information

Composition
Formula: C19H16N2O6S / Number of atoms: 44 / Formula weight: 400.405 / Formal charge: 0
Others

5j1e

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6FT / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5J1E
History
Create componentMar 31, 2016
Initial releaseJun 15, 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

ACDLabs 12.01O=C1C(=CN(C=C1C(O)=O)Cc2ccc(cc2)c3ccc(cc3)S(N)(=O)=O)O
CACTVS 3.385N[S](=O)(=O)c1ccc(cc1)c2ccc(CN3C=C(O)C(=O)C(=C3)C(O)=O)cc2
OpenEye OEToolkits 2.0.4c1cc(ccc1CN2C=C(C(=O)C(=C2)O)C(=O)O)c3ccc(cc3)S(=O)(=O)N

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SMILES CANONICAL

CACTVS 3.385N[S](=O)(=O)c1ccc(cc1)c2ccc(CN3C=C(O)C(=O)C(=C3)C(O)=O)cc2
OpenEye OEToolkits 2.0.4c1cc(ccc1CN2C=C(C(=O)C(=C2)O)C(=O)O)c3ccc(cc3)S(=O)(=O)N

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InChI

InChI 1.03InChI=1S/C19H16N2O6S/c20-28(26,27)15-7-5-14(6-8-15)13-3-1-12(2-4-13)9-21-10-16(19(24)25)18(23)17(22)11-21/h1-8,10-11,22H,9H2,(H,24,25)(H2,20,26,27)

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InChIKey

InChI 1.03ITQGYJSLTCSCLX-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-hydroxy-4-oxo-1-[(4'-sulfamoyl[1,1'-biphenyl]-4-yl)methyl]-1,4-dihydropyridine-3-carboxylic acid
OpenEye OEToolkits 2.0.45-oxidanyl-4-oxidanylidene-1-[[4-(4-sulfamoylphenyl)phenyl]methyl]pyridine-3-carboxylic acid

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PDB entries

Showing all 1 items

PDB-5j1e:
Crystal Structure of a Hydroxypyridone Carboxylic Acid Active-Site RNase H Inhibitor in Complex with HIV Reverse Transcriptase

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