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- ChemComp-INC: 2-(ACETYL-HYDROXY-AMINO)-4-METHYL-PENTANOIC ACID METHYL ESTER -

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Basic information

EntryDatabase: PDB chemical components / ID: INC
NameName: 2-(acetyl-hydroxy-amino)-4-methyl-pentanoic acid methyl ester

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Chemical information

Composition
Formula: C9H17NO4 / Number of atoms: 31 / Formula weight: 203.236 / Formal charge: 0
Others

7tln

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: INC / Model coordinates PDB-ID: 7TLN
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / DrugBank / Nikkaji / PubChem / PubChem_TPharma / 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 10.04O=C(N(O)C(C(=O)OC)CC(C)C)C
CACTVS 3.341COC(=O)[CH](CC(C)C)N(O)C(C)=O
OpenEye OEToolkits 1.5.0CC(C)CC(C(=O)OC)N(C(=O)C)O

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SMILES CANONICAL

CACTVS 3.341COC(=O)[C@@H](CC(C)C)N(O)C(C)=O
OpenEye OEToolkits 1.5.0CC(C)C[C@H](C(=O)OC)N(C(=O)C)O

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InChI

InChI 1.03InChI=1S/C9H17NO4/c1-6(2)5-8(9(12)14-4)10(13)7(3)11/h6,8,13H,5H2,1-4H3/t8-/m1/s1

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InChIKey

InChI 1.03OVUHENJPIUQHLJ-MRVPVSSYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04methyl N-acetyl-N-hydroxy-D-leucinate
OpenEye OEToolkits 1.5.0methyl (2R)-2-(ethanoyl-hydroxy-amino)-4-methyl-pentanoate

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PDB entries

Showing all 1 items

PDB-7tln:
STRUCTURAL ANALYSIS OF THE INHIBITION OF THERMOLYSIN BY AN ACTIVE-SITE-DIRECTED IRREVERSIBLE INHIBITOR

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