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- ChemComp-HS3: (2R)-3-hydroxy-2-[(4-methoxyphenyl)sulfonylamino]-N-oxo-propanamide -

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Basic information

EntryDatabase: PDB chemical components / ID: HS3
NameName: (2R)-3-hydroxy-2-[(4-methoxyphenyl)sulfonylamino]-N-oxo-propanamide
Synonyms: (R)-N-(3-hydroxy-1-nitroso-1-oxopropan-2-yl)-4-methoxybenzenesulfonamide

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Chemical information

Composition
Formula: C10H12N2O6S / Number of atoms: 31 / Formula weight: 288.277 / Formal charge: 0
Others

3f16

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: HS3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3F16
History
Create componentNov 4, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
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

ACDLabs 10.04O=NC(=O)C(NS(=O)(=O)c1ccc(OC)cc1)CO
CACTVS 3.341COc1ccc(cc1)[S](=O)(=O)N[CH](CO)C(=O)N=O
OpenEye OEToolkits 1.5.0COc1ccc(cc1)S(=O)(=O)NC(CO)C(=O)N=O

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SMILES CANONICAL

CACTVS 3.341COc1ccc(cc1)[S](=O)(=O)N[C@H](CO)C(=O)N=O
OpenEye OEToolkits 1.5.0COc1ccc(cc1)S(=O)(=O)N[C@H](CO)C(=O)N=O

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InChI

InChI 1.03InChI=1S/C10H12N2O6S/c1-18-7-2-4-8(5-3-7)19(16,17)12-9(6-13)10(14)11-15/h2-5,9,12-13H,6H2,1H3/t9-/m1/s1

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InChIKey

InChI 1.03LPGVJAGNVVNWCU-SECBINFHSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N~2~-[(4-methoxyphenyl)sulfonyl]-N-oxo-D-serinamide
OpenEye OEToolkits 1.5.0(2R)-3-hydroxy-2-[(4-methoxyphenyl)sulfonylamino]-N-oxo-propanamide

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PDB entries

Showing all 1 items

PDB-3f16:
Crystal structure of the catalytic domain of human MMP12 complexed with the inhibitor (R)-N-(3-hydroxy-1-nitroso-1-oxopropan-2-yl)-4-methoxybenzenesulfonamide

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