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- ChemComp-HMP: 1-HYDROXYAMINE-2-ISOBUTYLMALONIC ACID -

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Basic information

EntryDatabase: PDB chemical components / ID: HMP
Status

HMI

Status: Obsoleted / Replaced by: HMI
NameName: 1-hydroxyamine-2-isobutylmalonic acid

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Chemical information

Composition
Formula: C7H13NO4 / Number of atoms: 25 / Formula weight: 175.182 / Formal charge: 0
Others

1jaq

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: HMP / Model coordinates PDB-ID: 1JAQ
History
Create componentJul 8, 1999
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 10.04O=C(NO)C(C(=O)O)CC(C)C
CACTVS 3.341CC(C)C[CH](C(O)=O)C(=O)NO
OpenEye OEToolkits 1.5.0CC(C)CC(C(=O)NO)C(=O)O

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SMILES CANONICAL

CACTVS 3.341CC(C)C[C@@H](C(O)=O)C(=O)NO
OpenEye OEToolkits 1.5.0CC(C)C[C@H](C(=O)NO)C(=O)O

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InChI

InChI 1.02bInChI=1/C7H13NO4/c1-4(2)3-5(7(10)11)6(9)8-12/h4-5,12H,3H2,1-2H3,(H,8,9)(H,10,11)/t5-/m1/s1/f/h8,10H

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InChIKey

InChI 1.02bCINIOMOBGSHXRK-QZDMVKEYDK

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SYSTEMATIC NAME

ACDLabs 10.04(2R)-2-(hydroxycarbamoyl)-4-methylpentanoic acid
OpenEye OEToolkits 1.5.0(2R)-2-(hydroxycarbamoyl)-4-methyl-pentanoic acid

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