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- ChemComp-R5X: 3-amino-N-{(1R)-2-(hydroxyamino)-2-oxo-1-[4-(1H-pyrazol-1-yl)phen... -

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Basic information

EntryDatabase: PDB chemical components / ID: R5X
NameName: 3-amino-N-{(1R)-2-(hydroxyamino)-2-oxo-1-[4-(1H-pyrazol-1-yl)phenyl]ethyl}benzamide

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Chemical information

Composition
Formula: C18H17N5O3 / Number of atoms: 43 / Formula weight: 351.359 / Formal charge: 0
Others

4r5x

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: R5X / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4R5X
History
Create componentSep 12, 2014
Initial releaseOct 29, 2014
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 12.01O=C(NO)C(c1ccc(cc1)n2nccc2)NC(=O)c3cccc(N)c3
CACTVS 3.385Nc1cccc(c1)C(=O)N[CH](C(=O)NO)c2ccc(cc2)n3cccn3
OpenEye OEToolkits 1.7.6c1cc(cc(c1)N)C(=O)NC(c2ccc(cc2)n3cccn3)C(=O)NO

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SMILES CANONICAL

CACTVS 3.385Nc1cccc(c1)C(=O)N[C@@H](C(=O)NO)c2ccc(cc2)n3cccn3
OpenEye OEToolkits 1.7.6c1cc(cc(c1)N)C(=O)N[C@H](c2ccc(cc2)n3cccn3)C(=O)NO

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InChI

InChI 1.03InChI=1S/C18H17N5O3/c19-14-4-1-3-13(11-14)17(24)21-16(18(25)22-26)12-5-7-15(8-6-12)23-10-2-9-20-23/h1-11,16,26H,19H2,(H,21,24)(H,22,25)/t16-/m1/s1

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InChIKey

InChI 1.03MDRSEUSHAKMGJK-MRXNPFEDSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-amino-N-{(1R)-2-(hydroxyamino)-2-oxo-1-[4-(1H-pyrazol-1-yl)phenyl]ethyl}benzamide
OpenEye OEToolkits 1.7.63-azanyl-N-[(1R)-2-(oxidanylamino)-2-oxidanylidene-1-(4-pyrazol-1-ylphenyl)ethyl]benzamide

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PDB entries

Showing all 2 items

PDB-4r5x:
Structure of the m1 alanylaminopeptidase from malaria complexed with a hydroxamic acid-based inhibitor

PDB-4r76:
Structure of the m17 leucyl aminopeptidase from malaria complexed with a hydroxamic acid-based inhibitor

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