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- ChemComp-JQO: (2S)-2-[(4-fluorophenyl)sulfonylamino]-3-methyl-N-[(2S)-4-methyl-... -

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Basic information

EntryDatabase: PDB chemical components / ID: JQO
NameName: (2S)-2-[(4-fluorophenyl)sulfonylamino]-3-methyl-N-[(2S)-4-methyl-1-oxidanyl-pentan-2-yl]butanamide

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Chemical information

Composition
Formula: C17H27FN2O4S / Number of atoms: 52 / Formula weight: 374.471 / Formal charge: 0
Others

7zs7

Type: non-polymer / PDB classification: HETAIN / Three letter code: JQO / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7ZS7
History
Create componentMay 7, 2022
Modify descriptorAug 22, 2022
Initial releaseMay 17, 2023
External linksUniChem / ChemSpider / PubChem / PubChem_TPharma / SureChEMBL / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385CC(C)C[CH](CO)NC(=O)[CH](N[S](=O)(=O)c1ccc(F)cc1)C(C)C
OpenEye OEToolkits 2.0.7CC(C)CC(CO)NC(=O)C(C(C)C)NS(=O)(=O)c1ccc(cc1)F

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SMILES CANONICAL

CACTVS 3.385CC(C)C[C@@H](CO)NC(=O)[C@@H](N[S](=O)(=O)c1ccc(F)cc1)C(C)C
OpenEye OEToolkits 2.0.7CC(C)C[C@@H](CO)NC(=O)[C@H](C(C)C)NS(=O)(=O)c1ccc(cc1)F

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InChI

InChI 1.06InChI=1S/C17H27FN2O4S/c1-11(2)9-14(10-21)19-17(22)16(12(3)4)20-25(23,24)15-7-5-13(18)6-8-15/h5-8,11-12,14,16,20-21H,9-10H2,1-4H3,(H,19,22)/t14-,16-/m0/s1

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InChIKey

InChI 1.06IBRVWKVLICVNRM-HOCLYGCPSA-N

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PDB entries

Showing all 1 items

PDB-7zs7:
Crystal structure of human cathepsin L with covalently bound calpain inhibitor VI

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