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- ChemComp-RRT: (R)-RETRO-THIORPHAN -

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Basic information

EntryDatabase: PDB chemical components / ID: RRT
NameName: (R)-retro-thiorphan
Synonyms: 3-{[(1R)-1-BENZYL-2-SULFANYLETHYL]AMINO}-3-OXOPROPANOIC ACID

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Chemical information

Composition
Formula: C12H15NO3S / Number of atoms: 32 / Formula weight: 253.317 / Formal charge: 0
Others

1z9g

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: RRT / Model coordinates PDB-ID: 1Z9G
History
Create componentApr 8, 2005
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

ACDLabs 10.04O=C(O)CC(=O)NC(Cc1ccccc1)CS
CACTVS 3.341OC(=O)CC(=O)N[CH](CS)Cc1ccccc1
OpenEye OEToolkits 1.5.0c1ccc(cc1)CC(CS)NC(=O)CC(=O)O

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SMILES CANONICAL

CACTVS 3.341OC(=O)CC(=O)N[C@@H](CS)Cc1ccccc1
OpenEye OEToolkits 1.5.0c1ccc(cc1)C[C@H](CS)NC(=O)CC(=O)O

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InChI

InChI 1.03InChI=1S/C12H15NO3S/c14-11(7-12(15)16)13-10(8-17)6-9-4-2-1-3-5-9/h1-5,10,17H,6-8H2,(H,13,14)(H,15,16)/t10-/m1/s1

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InChIKey

InChI 1.03REPVVNYZORKKPQ-SNVBAGLBSA-N

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SYSTEMATIC NAME

ACDLabs 10.043-{[(1R)-1-benzyl-2-sulfanylethyl]amino}-3-oxopropanoic acid
OpenEye OEToolkits 1.5.03-oxo-3-[[(2R)-1-phenyl-3-sulfanyl-propan-2-yl]amino]propanoic acid

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PDB entries

Showing all 1 items

PDB-1z9g:
Crystal Structure Analysis of Thermolysin Complexed with the Inhibitor (R)-retro-thiorphan

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