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- ChemComp-APH: P-AMIDINOPHENYL-3-ALANINE -

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Basic information

EntryDatabase: PDB chemical components / ID: APH
NameName: P-amidinophenyl-3-alanine / Synonyms: D-BETA(4-AMIDINOPHENYL)-ALANINE

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Chemical information

Composition
Formula: C10H13N3O2 / Number of atoms: 28 / Formula weight: 207.229 / Formal charge: 0
Others

1qur

Type: D-PEPTIDE LINKING / PDB classification: ATOMP / One letter code: A / Three letter code: APH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1QUR
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / PubChem / SureChEMBL / 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(O)C(N)Cc1ccc(cc1)C(=[N@H])N
CACTVS 3.341N[CH](Cc1ccc(cc1)C(N)=N)C(O)=O
OpenEye OEToolkits 1.5.0c1cc(ccc1CC(C(=O)O)N)C(=N)N

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SMILES CANONICAL

CACTVS 3.341N[C@H](Cc1ccc(cc1)C(N)=N)C(O)=O
OpenEye OEToolkits 1.5.0c1cc(ccc1C[C@H](C(=O)O)N)C(=N)N

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InChI

InChI 1.03InChI=1S/C10H13N3O2/c11-8(10(14)15)5-6-1-3-7(4-2-6)9(12)13/h1-4,8H,5,11H2,(H3,12,13)(H,14,15)/t8-/m1/s1

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InChIKey

InChI 1.03XPRCPVGCTGELMN-MRVPVSSYSA-N

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SYSTEMATIC NAME

ACDLabs 10.044-carbamimidoyl-D-phenylalanine
OpenEye OEToolkits 1.5.0(2R)-2-amino-3-(4-carbamimidoylphenyl)propanoic acid

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