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- ChemComp-KLH: N-hydroxy-1-[(2-phenylethyl)sulfonyl]-D-prolinamide -

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Basic information

EntryDatabase: PDB chemical components / ID: KLH
NameName: N-hydroxy-1-[(2-phenylethyl)sulfonyl]-D-prolinamide

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Chemical information

Composition
Formula: C13H18N2O4S / Number of atoms: 38 / Formula weight: 298.358 / Formal charge: 0
Others

3rtt

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: KLH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3RTT
History
Create componentMay 5, 2011
Modify formulaMay 11, 2011
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=C(NO)C2N(S(=O)(=O)CCc1ccccc1)CCC2
CACTVS 3.370ONC(=O)[CH]1CCCN1[S](=O)(=O)CCc2ccccc2
OpenEye OEToolkits 1.7.2c1ccc(cc1)CCS(=O)(=O)N2CCCC2C(=O)NO

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SMILES CANONICAL

CACTVS 3.370ONC(=O)[C@H]1CCCN1[S](=O)(=O)CCc2ccccc2
OpenEye OEToolkits 1.7.2c1ccc(cc1)CCS(=O)(=O)N2CCC[C@@H]2C(=O)NO

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InChI

InChI 1.03InChI=1S/C13H18N2O4S/c16-13(14-17)12-7-4-9-15(12)20(18,19)10-8-11-5-2-1-3-6-11/h1-3,5-6,12,17H,4,7-10H2,(H,14,16)/t12-/m1/s1

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InChIKey

InChI 1.03FTQOZDRDOVWSBK-GFCCVEGCSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-hydroxy-1-[(2-phenylethyl)sulfonyl]-D-prolinamide
OpenEye OEToolkits 1.7.2(2R)-N-oxidanyl-1-phenethylsulfonyl-pyrrolidine-2-carboxamide

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PDB entries

Showing all 1 items

PDB-3rtt:
Human MMP-12 catalytic domain in complex with*(R)-N*-Hydroxy-1-(phenethylsulfonyl)pyrrolidine-2-carboxamide

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