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- ChemComp-F1W: 4-~{tert}-butyl-~{N}-[[4-[5-(dimethylamino)pentanoylamino]phenyl]... -

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Basic information

EntryDatabase: PDB chemical components / ID: F1W
NameName: 4-~{tert}-butyl-~{N}-[[4-[5-(dimethylamino)pentanoylamino]phenyl]carbamothioyl]benzamide

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Chemical information

Composition
Formula: C25H34N4O2S / Number of atoms: 66 / Formula weight: 454.628 / Formal charge: 0
Others

6gk0

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: F1W / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6GK0
History
Create componentMay 17, 2018
Initial releaseNov 27, 2019
External linksUniChem / ChemSpider / 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 3.385CN(C)CCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(cc2)C(C)(C)C)cc1
OpenEye OEToolkits 2.0.6CC(C)(C)c1ccc(cc1)C(=O)NC(=S)Nc2ccc(cc2)NC(=O)CCCCN(C)C

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SMILES CANONICAL

CACTVS 3.385CN(C)CCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(cc2)C(C)(C)C)cc1
OpenEye OEToolkits 2.0.6CC(C)(C)c1ccc(cc1)C(=O)NC(=S)Nc2ccc(cc2)NC(=O)CCCCN(C)C

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InChI

InChI 1.03InChI=1S/C25H34N4O2S/c1-25(2,3)19-11-9-18(10-12-19)23(31)28-24(32)27-21-15-13-20(14-16-21)26-22(30)8-6-7-17-29(4)5/h9-16H,6-8,17H2,1-5H3,(H,26,30)(H2,27,28,31,32)

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InChIKey

InChI 1.03BVJSXSQRIUSRCO-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6gk0:
HUMAN DIHYDROOROTATE DEHYDROGENASE IN COMPLEX WITH CLASS III HISTONE DEACETYLASE INHIBITOR

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