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- ChemComp-NHX: N-{(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl}-3-naph... -

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Basic information

EntryDatabase: PDB chemical components / ID: NHX
NameName: N-{(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl}-3-naphthalen-2-yl-L-alanyl-L-alaninamide

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Chemical information

Composition
Formula: C24H32N4O5 / Number of atoms: 65 / Formula weight: 456.535 / Formal charge: 0
Others

3kds

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: NHX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3KDS
History
Create componentNov 9, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / Brenda / ChEMBL / Nikkaji / 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

CACTVS 3.352CC(C)C[CH](CC(=O)NO)C(=O)N[CH](Cc1ccc2ccccc2c1)C(=O)N[CH](C)C(N)=O
OpenEye OEToolkits 1.7.0CC(C)CC(CC(=O)NO)C(=O)NC(Cc1ccc2ccccc2c1)C(=O)NC(C)C(=O)N

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SMILES CANONICAL

CACTVS 3.352CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](C)C(N)=O
OpenEye OEToolkits 1.7.0C[C@@H](C(=O)N)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](CC(C)C)CC(=O)NO

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InChI

InChI 1.03InChI=1S/C24H32N4O5/c1-14(2)10-19(13-21(29)28-33)23(31)27-20(24(32)26-15(3)22(25)30)12-16-8-9-17-6-4-5-7-18(17)11-16/h4-9,11,14-15,19-20,33H,10,12-13H2,1-3H3,(H2,25,30)(H,26,32)(H,27,31)(H,28,29)/t15-,19+,20-/m0/s1

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InChIKey

InChI 1.03CRCPLBFLOSEABN-BEVDRBHNSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.6.1(2R)-N-[(2S)-1-[[(2S)-1-azanyl-1-oxo-propan-2-yl]amino]-3-naphthalen-2-yl-1-oxo-propan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide

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PDB entries

Showing all 1 items

PDB-3kds:
apo-FtsH crystal structure

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