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- ChemComp-IH6: (3S)-4-{[4-(BUT-2-YNYLOXY)PHENYL]SULFONYL}-N-HYDROXY-2,2-DIMETHYL... -

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Basic information

EntryDatabase: PDB chemical components / ID: IH6
NameName: (3S)-4-{[4-(but-2-ynyloxy)phenyl]sulfonyl}-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide

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Chemical information

Composition
Formula: C17H22N2O5S2 / Number of atoms: 48 / Formula weight: 398.497 / Formal charge: 0
Others

1zxc

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: IH6 / Model coordinates PDB-ID: 1ZXC
History
Create componentJun 15, 2005
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / DrugBank / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / 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 10.04O=S(=O)(N1C(C(=O)NO)C(SCC1)(C)C)c2ccc(OCC#CC)cc2
CACTVS 3.341CC#CCOc1ccc(cc1)[S](=O)(=O)N2CCSC(C)(C)[CH]2C(=O)NO
OpenEye OEToolkits 1.5.0CC#CCOc1ccc(cc1)S(=O)(=O)N2CCSC(C2C(=O)NO)(C)C

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SMILES CANONICAL

CACTVS 3.341CC#CCOc1ccc(cc1)[S](=O)(=O)N2CCSC(C)(C)[C@@H]2C(=O)NO
OpenEye OEToolkits 1.5.0CC#CCOc1ccc(cc1)S(=O)(=O)[N@@]2CCSC([C@@H]2C(=O)NO)(C)C

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InChI

InChI 1.03InChI=1S/C17H22N2O5S2/c1-4-5-11-24-13-6-8-14(9-7-13)26(22,23)19-10-12-25-17(2,3)15(19)16(20)18-21/h6-9,15,21H,10-12H2,1-3H3,(H,18,20)/t15-/m0/s1

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InChIKey

InChI 1.03CVZIHNYAZLXRRS-HNNXBMFYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(3S)-4-{[4-(but-2-yn-1-yloxy)phenyl]sulfonyl}-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide
OpenEye OEToolkits 1.5.0(3S,4R)-4-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-2,2-dimethyl-thiomorpholine-3-carboxamide

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PDB entries

Showing all 1 items

PDB-1zxc:
Crystal structure of catalytic domain of TNF-alpha converting enzyme (TACE) with inhibitor

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