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- ChemComp-GUS: (E)-N-[(5-carbamimidamido-2-hydroxyphenyl)methylidene]-L-alanine -

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Basic information

EntryDatabase: PDB chemical components / ID: GUS
NameName: (E)-N-[(5-carbamimidamido-2-hydroxyphenyl)methylidene]-L-alanine
Synonyms: m-guanidinosalicylidene-L-alanine

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Chemical information

Composition
Formula: C11H14N4O3 / Number of atoms: 32 / Formula weight: 250.254 / Formal charge: 0
Others

3aas

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: GUS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3AAS
History
Create componentDec 3, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
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

CACTVS 3.352C[CH](N=Cc1cc(NC(N)=N)ccc1O)C(O)=O
OpenEye OEToolkits 1.7.0CC(C(=O)O)N=Cc1cc(ccc1O)NC(=N)N

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SMILES CANONICAL

CACTVS 3.352C[C@H](N=Cc1cc(NC(N)=N)ccc1O)C(O)=O
OpenEye OEToolkits 1.7.0[H]/N=C(\N)/Nc1ccc(c(c1)/C=N/[C@@H](C)C(=O)O)O

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InChI

InChI 1.03InChI=1S/C11H14N4O3/c1-6(10(17)18)14-5-7-4-8(15-11(12)13)2-3-9(7)16/h2-6,16H,1H3,(H,17,18)(H4,12,13,15)/b14-5+/t6-/m0/s1

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InChIKey

InChI 1.03XIDJFBOMDZEVTM-JHKKWMAKSA-N

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PDB entries

Showing all 1 items

PDB-3aas:
Bovine beta-trypsin bound to meta-guanidino schiff base copper (II) chelate

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