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- ChemComp-108: 2-(5-CARBAMIMIDOYL-2-HYDROXY-BENZYLAMINO)-PROPIONIC ACID -

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Basic information

EntryDatabase: PDB chemical components / ID: 108
NameName: 2-(5-carbamimidoyl-2-hydroxy-benzylamino)-propionic acid

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Chemical information

Composition
Formula: C11H15N3O3 / Number of atoms: 32 / Formula weight: 237.255 / Formal charge: 0
Others

1g3d

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 108 / Model coordinates PDB-ID: 1G3D
History
Create componentOct 30, 2000
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / PubChem / 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(O)C(NCc1cc(ccc1O)C(=[N@H])N)C
CACTVS 3.341C[CH](NCc1cc(ccc1O)C(N)=N)C(O)=O
OpenEye OEToolkits 1.5.0CC(C(=O)O)NCc1cc(ccc1O)C(=N)N

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SMILES CANONICAL

CACTVS 3.341C[C@H](NCc1cc(ccc1O)C(N)=N)C(O)=O
OpenEye OEToolkits 1.5.0C[C@@H](C(=O)O)NCc1cc(ccc1O)C(=N)N

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InChI

InChI 1.03InChI=1S/C11H15N3O3/c1-6(11(16)17)14-5-8-4-7(10(12)13)2-3-9(8)15/h2-4,6,14-15H,5H2,1H3,(H3,12,13)(H,16,17)/t6-/m0/s1

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InChIKey

InChI 1.03CUGPJCUEKAARCR-LURJTMIESA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-(5-carbamimidoyl-2-hydroxybenzyl)-L-alanine
OpenEye OEToolkits 1.5.0(2S)-2-[(5-carbamimidoyl-2-hydroxy-phenyl)methylamino]propanoic acid

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PDB entries

Showing all 2 items

PDB-1g3b:
BOVINE BETA-TRYPSIN BOUND TO META-AMIDINO SCHIFF BASE MAGNESIUM(II) CHELATE

PDB-1g3d:
BOVINE BETA-TRYPSIN BOUND TO META-AMIDINO SCHIFF BASE COPPER (II) CHELATE

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