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- ChemComp-UHF: N-((2R,4S)-2-butyl-5-methyl-4-(3-(5-methylpyridin-2-yl)ureido)-3-... -

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Basic information

EntryDatabase: PDB chemical components / ID: UHF
NameName: N-((2R,4S)-2-butyl-5-methyl-4-(3-(5-methylpyridin-2-yl)ureido)-3-oxohexyl)-N-hydroxyformamide

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Chemical information

Composition
Formula: C19H30N4O4 / Number of atoms: 57 / Formula weight: 378.466 / Formal charge: 0
Others

3u7n

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: UHF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3U7N
History
Create componentOct 20, 2011
External linksUniChem / ChemSpider / Brenda / PubChem / PubChem_TPharma / SureChEMBL / 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 12.01O=C(Nc1ncc(cc1)C)NC(C(=O)C(CCCC)CN(O)C=O)C(C)C
CACTVS 3.370CCCC[CH](CN(O)C=O)C(=O)[CH](NC(=O)Nc1ccc(C)cn1)C(C)C
OpenEye OEToolkits 1.7.2CCCCC(CN(C=O)O)C(=O)C(C(C)C)NC(=O)Nc1ccc(cn1)C

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SMILES CANONICAL

CACTVS 3.370CCCC[C@H](CN(O)C=O)C(=O)[C@@H](NC(=O)Nc1ccc(C)cn1)C(C)C
OpenEye OEToolkits 1.7.2CCCC[C@H](CN(C=O)O)C(=O)[C@H](C(C)C)NC(=O)Nc1ccc(cn1)C

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InChI

InChI 1.03InChI=1S/C19H30N4O4/c1-5-6-7-15(11-23(27)12-24)18(25)17(13(2)3)22-19(26)21-16-9-8-14(4)10-20-16/h8-10,12-13,15,17,27H,5-7,11H2,1-4H3,(H2,20,21,22,26)/t15-,17+/m1/s1

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InChIKey

InChI 1.03AMPUUHFRILVRDV-WBVHZDCISA-N

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SYSTEMATIC NAME

ACDLabs 12.011-[(3S,5R)-5-{[formyl(hydroxy)amino]methyl}-2-methyl-4-oxononan-3-yl]-3-(5-methylpyridin-2-yl)urea
OpenEye OEToolkits 1.7.2N-[(2R,4S)-2-butyl-5-methyl-4-[(5-methylpyridin-2-yl)carbamoylamino]-3-oxidanylidene-hexyl]-N-oxidanyl-methanamide

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PDB entries

Showing all 1 items

PDB-3u7n:
Crystal structures of the Staphylococcus aureus peptide deformylase in complex with two classes of new inhibitors

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