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- ChemComp-Z59: (2R,3R)-2,3-dihydroxy-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]-N-(t... -

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Basic information

EntryDatabase: PDB chemical components / ID: Z59
NameName: (2R,3R)-2,3-dihydroxy-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]-N-(thiophen-2-ylmethyl)butanamide

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Chemical information

Composition
Formula: C19H22N2O4S / Number of atoms: 48 / Formula weight: 374.454 / Formal charge: 0
Others

3kme

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: Z59 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3KME
History
Create componentNov 15, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / 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

CACTVS 3.352O[CH]([CH](O)C(=O)N1CCC[CH]1c2ccccc2)C(=O)NCc3sccc3
OpenEye OEToolkits 1.7.0c1ccc(cc1)C2CCCN2C(=O)C(C(C(=O)NCc3cccs3)O)O

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SMILES CANONICAL

CACTVS 3.352O[C@H]([C@@H](O)C(=O)N1CCC[C@@H]1c2ccccc2)C(=O)NCc3sccc3
OpenEye OEToolkits 1.7.0c1ccc(cc1)[C@H]2CCCN2C(=O)[C@@H]([C@H](C(=O)NCc3cccs3)O)O

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InChI

InChI 1.03InChI=1S/C19H22N2O4S/c22-16(18(24)20-12-14-8-5-11-26-14)17(23)19(25)21-10-4-9-15(21)13-6-2-1-3-7-13/h1-3,5-8,11,15-17,22-23H,4,9-10,12H2,(H,20,24)/t15-,16-,17-/m1/s1

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InChIKey

InChI 1.03IJWSOCHVNGQZGZ-BRWVUGGUSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.6.1(2R,3R)-2,3-dihydroxy-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]-N-(thiophen-2-ylmethyl)butanamide

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PDB entries

Showing all 1 items

PDB-3kme:
Crystal structure of catalytic domain of TACE with phenyl-pyrrolidinyl-tartrate inhibitor

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