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- ChemComp-MLL: METHYL L-LEUCINATE -

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Basic information

EntryDatabase: PDB chemical components / ID: MLL
NameName: methyl L-leucinate

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Chemical information

Composition
Formula: C7H15NO2 / Number of atoms: 25 / Formula weight: 145.199 / Formal charge: 0
Others

LEU

Type: L-PEPTIDE LINKING / PDB classification: ATOMP / One letter code: L / Three letter code: MLL / Parent comp.: LEU
History
Create componentOct 2, 2006
Modify descriptorJun 4, 2011
Modify backboneNov 3, 2023
External linksUniChem / ChemSpider / Brenda / ChEBI / ChEMBL / CompTox / 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

ACDLabs 10.04O=C(OC)C(N)CC(C)C
CACTVS 3.341COC(=O)[CH](N)CC(C)C
OpenEye OEToolkits 1.5.0CC(C)CC(C(=O)OC)N

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C7H15NO2/c1-5(2)4-6(8)7(9)10-3/h5-6H,4,8H2,1-3H3/t6-/m0/s1

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InChIKey

InChI 1.03QVDXUKJJGUSGLS-LURJTMIESA-N

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SYSTEMATIC NAME

ACDLabs 10.04methyl L-leucinate
OpenEye OEToolkits 1.5.0methyl (2S)-2-amino-4-methyl-pentanoate

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PDB entries

Showing all 1 items

PDB-8oxx:
Transglutaminase 3 in complex with inhibitor Z-don and DH patient-derived Fab DH63-B02

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