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- BIRD-PRD_000754: PSEUDO-IODOTYROSTATIN -

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Basic information

EntryDatabase: Biologically Interesting Molecule Reference Dictionary (BIRD) / ID: PRD_000754
StatusStatus: REF ONLY
NamePSEUDO-IODOTYROSTATIN

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BIRD information

TypePeptide-like / Inhibitor
DownloadsMolecular definition / Chemical definition

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Chemical information

Composition
Formula: C23H27IN2O4 / Formula weight: 522.376
OthersType: peptide-like
History
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 12.01Ic1ccc(cc1)CC(NC(=O)CC(C)C)C(=O)NC(C=O)Cc2ccc(O)cc2
CACTVS 3.370CC(C)CC(=O)N[CH](Cc1ccc(I)cc1)C(=O)N[CH](Cc2ccc(O)cc2)C=O
OpenEye OEToolkits 1.7.6CC(C)CC(=O)NC(Cc1ccc(cc1)I)C(=O)NC(Cc2ccc(cc2)O)C=O

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SMILES CANONICAL

CACTVS 3.370CC(C)CC(=O)N[C@@H](Cc1ccc(I)cc1)C(=O)N[C@@H](Cc2ccc(O)cc2)C=O
OpenEye OEToolkits 1.7.6CC(C)CC(=O)N[C@@H](Cc1ccc(cc1)I)C(=O)N[C@@H](Cc2ccc(cc2)O)C=O

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InChI

InChI 1.03InChI=1S/C23H27IN2O4/c1-15(2)11-22(29)26-21(13-17-3-7-18(24)8-4-17)23(30)25-19(14-27)12-16-5-9-20(28)10-6-16/h3-10,14-15,19,21,28H,11-13H2,1-2H3,(H,25,30)(H,26,29)/t19-,21+/m0/s1

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InChIKey

InChI 1.03QQNPTTMXJJMILT-PZJWPPBQSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(2S)-1-(4-hydroxyphenyl)-3-oxopropan-2-yl]-4-iodo-Nalpha-(3-methylbutanoyl)-L-phenylalaninamide
OpenEye OEToolkits 1.7.6N-[(2S)-1-[[(2S)-1-(4-hydroxyphenyl)-3-oxidanylidene-propan-2-yl]amino]-3-(4-iodophenyl)-1-oxidanylidene-propan-2-yl]-3-methyl-butanamide

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PDB entries

Showing all 2 items

PDB-1ga4:
CRYSTAL STRUCTURE ANALYSIS OF PSCP (PSEUDOMONAS SERINE-CARBOXYL PROTEINASE) COMPLEXED WITH INHIBITOR PSEUDOIODOTYROSTATIN (THIS ENZYME RENAMED "SEDOLISIN" IN 2003)

PDB-1nlu:
Pseudomonas sedolisin (serine-carboxyl proteinase) complexed with two molecules of pseudo-iodotyrostatin

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