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- ChemComp-D3X: N-hydroxy-2-{[(4-methoxyphenyl)sulfonyl](2-{[(2R,3R,4S,5S,6R)-3,4... -

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Basic information

EntryDatabase: PDB chemical components / ID: D3X
NameName: N-hydroxy-2-{[(4-methoxyphenyl)sulfonyl](2-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}ethyl)amino}acetamide

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Chemical information

Composition
Formula: C17H26N2O11S / Number of atoms: 57 / Formula weight: 466.46 / Formal charge: 0
Others

3n2u

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: D3X / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3N2U
History
Create componentJun 1, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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 12.01O=S(=O)(c1ccc(OC)cc1)N(CCOC2OC(C(O)C(O)C2O)CO)CC(=O)NO
CACTVS 3.370COc1ccc(cc1)[S](=O)(=O)N(CCO[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)CC(=O)NO
OpenEye OEToolkits 1.7.0COc1ccc(cc1)S(=O)(=O)N(CCOC2C(C(C(C(O2)CO)O)O)O)CC(=O)NO

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SMILES CANONICAL

CACTVS 3.370COc1ccc(cc1)[S](=O)(=O)N(CCO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC(=O)NO
OpenEye OEToolkits 1.7.0COc1ccc(cc1)S(=O)(=O)N(CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)CC(=O)NO

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InChI

InChI 1.03InChI=1S/C17H26N2O11S/c1-28-10-2-4-11(5-3-10)31(26,27)19(8-13(21)18-25)6-7-29-17-16(24)15(23)14(22)12(9-20)30-17/h2-5,12,14-17,20,22-25H,6-9H2,1H3,(H,18,21)/t12-,14-,15+,16-,17-/m1/s1

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InChIKey

InChI 1.03RBZQWZODGBMNHX-USACIQFYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-hydroxy-2-{[(4-methoxyphenyl)sulfonyl](2-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}ethyl)amino}acetamide
OpenEye OEToolkits 1.7.0N-hydroxy-2-[(4-methoxyphenyl)sulfonyl-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]ethanamide

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PDB entries

Showing all 1 items

PDB-3n2u:
Crystal structure of the catalytic domain of human MMP12 complexed with the inhibitor N-hydroxy-2-(4-methoxy-N(2-(3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)ethyl)phenylsulfonamido)acetamide

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