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- ChemComp-41R: N~2~-[(4-fluoro-3-methylphenyl)sulfonyl]-N-hydroxy-N~2~-(2-methyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: 41R
NameName: N~2~-[(4-fluoro-3-methylphenyl)sulfonyl]-N-hydroxy-N~2~-(2-methylpropyl)-D-valinamide

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Chemical information

Composition
Formula: C16H25FN2O4S / Number of atoms: 49 / Formula weight: 360.444 / Formal charge: 0
Others

4xm6

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 41R / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4XM6
History
Create componentJan 16, 2015
Initial releaseNov 11, 2015
External linksUniChem / ChemSpider / Brenda / 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 12.01Fc1c(cc(cc1)S(=O)(=O)N(C(C(=O)NO)C(C)C)CC(C)C)C
CACTVS 3.385CC(C)CN([CH](C(C)C)C(=O)NO)[S](=O)(=O)c1ccc(F)c(C)c1
OpenEye OEToolkits 1.9.2Cc1cc(ccc1F)S(=O)(=O)N(CC(C)C)C(C(C)C)C(=O)NO

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SMILES CANONICAL

CACTVS 3.385CC(C)CN([C@H](C(C)C)C(=O)NO)[S](=O)(=O)c1ccc(F)c(C)c1
OpenEye OEToolkits 1.9.2Cc1cc(ccc1F)S(=O)(=O)N(CC(C)C)[C@H](C(C)C)C(=O)NO

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InChI

InChI 1.03InChI=1S/C16H25FN2O4S/c1-10(2)9-19(15(11(3)4)16(20)18-21)24(22,23)13-6-7-14(17)12(5)8-13/h6-8,10-11,15,21H,9H2,1-5H3,(H,18,20)/t15-/m1/s1

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InChIKey

InChI 1.03XENBIBQWLKQPNV-OAHLLOKOSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N~2~-[(4-fluoro-3-methylphenyl)sulfonyl]-N-hydroxy-N~2~-(2-methylpropyl)-D-valinamide
OpenEye OEToolkits 1.9.2(2R)-2-[(4-fluoranyl-3-methyl-phenyl)sulfonyl-(2-methylpropyl)amino]-3-methyl-N-oxidanyl-butanamide

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PDB entries

Showing all 1 items

PDB-4xm6:
Anthrax toxin lethal factor with ligand-induced binding pocket

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