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- ChemComp-APA: (2S)-3-(4-carbamimidoylphenyl)-2-hydroxypropanoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: APA
NameName: (2S)-3-(4-carbamimidoylphenyl)-2-hydroxypropanoic acid

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Chemical information

Composition
Formula: C10H12N2O3 / Number of atoms: 27 / Formula weight: 208.214 / Formal charge: 0
Others

1tpp

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: APA / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1TPP
History
Create componentJul 8, 1999
Other modificationJul 8, 1999
Modify aromatic flagJun 4, 2011
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 12.01O=C(O)C(O)Cc1ccc(cc1)C(=[N@H])N
CACTVS 3.370NC(=N)c1ccc(C[CH](O)C(O)=O)cc1
OpenEye OEToolkits 1.7.0c1cc(ccc1CC(C(=O)O)O)C(=N)N

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SMILES CANONICAL

CACTVS 3.370NC(=N)c1ccc(C[C@H](O)C(O)=O)cc1
OpenEye OEToolkits 1.7.0[H]/N=C(/c1ccc(cc1)C[C@@H](C(=O)O)O)\N

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InChI

InChI 1.03InChI=1S/C10H12N2O3/c11-9(12)7-3-1-6(2-4-7)5-8(13)10(14)15/h1-4,8,13H,5H2,(H3,11,12)(H,14,15)/t8-/m0/s1

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InChIKey

InChI 1.03FAFAPKBWTCDDJC-QMMMGPOBSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S)-3-(4-carbamimidoylphenyl)-2-hydroxypropanoic acid
OpenEye OEToolkits 1.7.0(2S)-3-(4-carbamimidoylphenyl)-2-hydroxy-propanoic acid

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PDB entries

Showing all 3 items

PDB-1a0l:
HUMAN BETA-TRYPTASE: A RING-LIKE TETRAMER WITH ACTIVE SITES FACING A CENTRAL PORE

PDB-1aht:
CRYSTAL STRUCTURE OF HUMAN ALPHA-THROMBIN COMPLEXED WITH HIRUGEN AND P-AMIDINOPHENYLPYRUVATE AT 1.6 ANGSTROMS RESOLUTION

PDB-1tpp:
THE GEOMETRY OF THE REACTIVE SITE AND OF THE PEPTIDE GROUPS IN TRYPSIN, TRYPSINOGEN AND ITS COMPLEXES WITH INHIBITORS

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