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- ChemComp-347: TERT-BUTYL 4-({[4-(BUT-2-YN-1-YLAMINO)PHENYL]SULFONYL}METHYL)-4-[... -

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Basic information

EntryDatabase: PDB chemical components / ID: 347
NameName: tert-butyl 4-({[4-(but-2-yn-1-ylamino)phenyl]sulfonyl}methyl)-4-[(hydroxyamino)carbonyl]piperidine-1-carboxylate

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Chemical information

Composition
Formula: C22H31N3O6S / Number of atoms: 63 / Formula weight: 465.563 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: 347 / Ideal coordinates details: Corina V3.40
History
Create componentApr 26, 2007
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / 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 10.04O=S(=O)(c1ccc(NCC#CC)cc1)CC2(C(=O)NO)CCN(C(=O)OC(C)(C)C)CC2
CACTVS 3.341CC#CCNc1ccc(cc1)[S](=O)(=O)CC2(CCN(CC2)C(=O)OC(C)(C)C)C(=O)NO
OpenEye OEToolkits 1.5.0CC#CCNc1ccc(cc1)S(=O)(=O)CC2(CCN(CC2)C(=O)OC(C)(C)C)C(=O)NO

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SMILES CANONICAL

CACTVS 3.341CC#CCNc1ccc(cc1)[S](=O)(=O)CC2(CCN(CC2)C(=O)OC(C)(C)C)C(=O)NO
OpenEye OEToolkits 1.5.0CC#CCNc1ccc(cc1)S(=O)(=O)CC2(CCN(CC2)C(=O)OC(C)(C)C)C(=O)NO

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InChI

InChI 1.03InChI=1S/C22H31N3O6S/c1-5-6-13-23-17-7-9-18(10-8-17)32(29,30)16-22(19(26)24-28)11-14-25(15-12-22)20(27)31-21(2,3)4/h7-10,23,28H,11-16H2,1-4H3,(H,24,26)

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InChIKey

InChI 1.03RXFCFGLSOUOCEA-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04tert-butyl 4-({[4-(but-2-yn-1-ylamino)phenyl]sulfonyl}methyl)-4-(hydroxycarbamoyl)piperidine-1-carboxylate
OpenEye OEToolkits 1.5.0tert-butyl 4-[[4-(but-2-ynylamino)phenyl]sulfonylmethyl]-4-(hydroxycarbamoyl)piperidine-1-carboxylate

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PDB entries

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PDB-2pjt:
Crystal structure of the catalytic domain of MMP-13 complexed with WAY-344

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