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- ChemComp-30O: N~2~-[(4-fluoro-3-methylphenyl)sulfonyl]-N-hydroxy-N~2~-(4-nitrob... -

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Basic information

EntryDatabase: PDB chemical components / ID: 30O
NameName: N~2~-[(4-fluoro-3-methylphenyl)sulfonyl]-N-hydroxy-N~2~-(4-nitrobenzyl)-D-alaninamide

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Chemical information

Composition
Formula: C17H18FN3O6S / Number of atoms: 46 / Formula weight: 411.405 / Formal charge: 0
Others

4pkt

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 30O / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4PKT
History
Create componentMay 15, 2014
Modify descriptorSep 5, 2014
Initial releaseNov 12, 2014
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 12.01Fc1c(cc(cc1)S(=O)(=O)N(C(C(=O)NO)C)Cc2ccc([N+]([O-])=O)cc2)C
CACTVS 3.385C[CH](N(Cc1ccc(cc1)[N+]([O-])=O)[S](=O)(=O)c2ccc(F)c(C)c2)C(=O)NO
OpenEye OEToolkits 1.9.2Cc1cc(ccc1F)S(=O)(=O)N(Cc2ccc(cc2)[N+](=O)[O-])C(C)C(=O)NO

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SMILES CANONICAL

CACTVS 3.385C[C@@H](N(Cc1ccc(cc1)[N+]([O-])=O)[S](=O)(=O)c2ccc(F)c(C)c2)C(=O)NO
OpenEye OEToolkits 1.9.2Cc1cc(ccc1F)S(=O)(=O)N(Cc2ccc(cc2)[N+](=O)[O-])[C@H](C)C(=O)NO

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InChI

InChI 1.03InChI=1S/C17H18FN3O6S/c1-11-9-15(7-8-16(11)18)28(26,27)20(12(2)17(22)19-23)10-13-3-5-14(6-4-13)21(24)25/h3-9,12,23H,10H2,1-2H3,(H,19,22)/t12-/m1/s1

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InChIKey

InChI 1.03CUVKDHHEPRADRD-GFCCVEGCSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N~2~-[(4-fluoro-3-methylphenyl)sulfonyl]-N-hydroxy-N~2~-(4-nitrobenzyl)-D-alaninamide
OpenEye OEToolkits 1.9.2(2R)-2-[(4-fluoranyl-3-methyl-phenyl)sulfonyl-[(4-nitrophenyl)methyl]amino]-N-oxidanyl-propanamide

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PDB entries

Showing all 1 items

PDB-4pkt:
Anthrax toxin lethal factor with bound small molecule inhibitor 13

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