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- ChemComp-IYT: N-ALPHA-ACETYL-3,5-DIIODOTYROSYL-D-THREONINE -

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Basic information

EntryDatabase: PDB chemical components / ID: IYT
NameName: N-alpha-acetyl-3,5-diiodotyrosyl-D-threonine / Synonyms: THREONINE DERIVATIVE

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Chemical information

Composition
Formula: C15H18I2N2O6 / Number of atoms: 43 / Formula weight: 576.122 / Formal charge: 0
Others

1sdw

Type: D-PEPTIDE LINKING / PDB classification: ATOMP / One letter code: T / Three letter code: IYT / Model coordinates PDB-ID: 1SDW
History
Create componentMar 3, 2004
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / DrugBank / 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 10.04Ic1cc(cc(I)c1O)CC(C(=O)NC(C(=O)O)C(O)C)NC(=O)C
CACTVS 3.341C[CH](O)[CH](NC(=O)[CH](Cc1cc(I)c(O)c(I)c1)NC(C)=O)C(O)=O
OpenEye OEToolkits 1.5.0CC(C(C(=O)O)NC(=O)C(Cc1cc(c(c(c1)I)O)I)NC(=O)C)O

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SMILES CANONICAL

CACTVS 3.341C[C@@H](O)[C@@H](NC(=O)[C@H](Cc1cc(I)c(O)c(I)c1)NC(C)=O)C(O)=O
OpenEye OEToolkits 1.5.0C[C@H]([C@H](C(=O)O)NC(=O)[C@H](Cc1cc(c(c(c1)I)O)I)NC(=O)C)O

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InChI

InChI 1.03InChI=1S/C15H18I2N2O6/c1-6(20)12(15(24)25)19-14(23)11(18-7(2)21)5-8-3-9(16)13(22)10(17)4-8/h3-4,6,11-12,20,22H,5H2,1-2H3,(H,18,21)(H,19,23)(H,24,25)/t6-,11+,12-/m1/s1

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InChIKey

InChI 1.03TWMKRGDZEJLDDH-LKXWSVAYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-acetyl-3,5-diiodo-L-tyrosyl-D-allothreonine
OpenEye OEToolkits 1.5.0(2R,3R)-2-[[(2S)-2-acetamido-3-(4-hydroxy-3,5-diiodo-phenyl)propanoyl]amino]-3-hydroxy-butanoic acid

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PDB entries

Showing all 1 items

PDB-1sdw:
Reduced (Cu+) peptidylglycine alpha-hydroxylating monooxygenase with bound peptide and dioxygen

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