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- ChemComp-0A9: methyl L-phenylalaninate -

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Basic information

EntryDatabase: PDB chemical components / ID: 0A9
NameName: methyl L-phenylalaninate

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Chemical information

Composition
Formula: C10H13NO2 / Number of atoms: 26 / Formula weight: 179.216 / Formal charge: 0
Others

1hdt

PHE

Type: L-PEPTIDE LINKING / PDB classification: ATOMP / Three letter code: 0A9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1HDT / Parent comp.: PHE
History
Create componentNov 9, 2007
Modify descriptorJun 4, 2011
Modify backboneNov 3, 2023
External linksUniChem / ChemSpider / Brenda / ChEBI / ChEMBL / ChemicalBook / DrugBank / 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 12.01O=C(OC)C(N)Cc1ccccc1
CACTVS 3.370COC(=O)[CH](N)Cc1ccccc1
OpenEye OEToolkits 1.7.0COC(=O)C(Cc1ccccc1)N

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SMILES CANONICAL

CACTVS 3.370COC(=O)[C@@H](N)Cc1ccccc1
OpenEye OEToolkits 1.7.0COC(=O)[C@H](Cc1ccccc1)N

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InChI

InChI 1.03InChI=1S/C10H13NO2/c1-13-10(12)9(11)7-8-5-3-2-4-6-8/h2-6,9H,7,11H2,1H3/t9-/m0/s1

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InChIKey

InChI 1.03VSDUZFOSJDMAFZ-VIFPVBQESA-N

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SYSTEMATIC NAME

ACDLabs 12.01methyl L-phenylalaninate
OpenEye OEToolkits 1.7.0methyl (2S)-2-azanyl-3-phenyl-propanoate

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PDB entries

Showing all 4 items

PDB-3qgo:
Structure of Thermolysin in complex with L-Phenylalanine methylester

PDB-3qh5:
Structure of Thermolysin in complex with N-Carbobenzyloxy-L-aspartic acid and L-Phenylalanine Methyl Ester

PDB-4y38:
Endothiapepsin in complex with fragment B29

PDB-6sc3:
THERMOLYSIN IN COMPLEX WITH FRAGMENT J62

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