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- ChemComp-LO1: [[4-(AMINOMETHYL)PHENYL]AMINO]OXO-ACETIC ACID, -

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Basic information

EntryDatabase: PDB chemical components / ID: LO1
NameName: [[4-(aminomethyl)phenyl]amino]oxo-acetic acid,

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Chemical information

Composition
Formula: C9H10N2O3 / Number of atoms: 24 / Formula weight: 194.187 / Formal charge: 0
Others

1wax

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: LO1 / Model coordinates PDB-ID: 1WAX
History
Create componentOct 28, 2004
Modify descriptorJun 4, 2011
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(Nc1ccc(cc1)CN)C(=O)O
CACTVS 3.341NCc1ccc(NC(=O)C(O)=O)cc1
OpenEye OEToolkits 1.5.0c1cc(ccc1CN)NC(=O)C(=O)O

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SMILES CANONICAL

CACTVS 3.341NCc1ccc(NC(=O)C(O)=O)cc1
OpenEye OEToolkits 1.5.0c1cc(ccc1CN)NC(=O)C(=O)O

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InChI

InChI 1.03InChI=1S/C9H10N2O3/c10-5-6-1-3-7(4-2-6)11-8(12)9(13)14/h1-4H,5,10H2,(H,11,12)(H,13,14)

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InChIKey

InChI 1.03RKILOCCSAVHHJT-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04{[4-(aminomethyl)phenyl]amino}(oxo)acetic acid
OpenEye OEToolkits 1.5.02-[[4-(aminomethyl)phenyl]amino]-2-oxo-ethanoic acid

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PDB entries

Showing all 1 items

PDB-1wax:
Protein tyrosine phosphatase 1B with active site inhibitor

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