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- ChemComp-KVT: ~{N}-[3-(azepan-1-ylsulfonyl)-4-methyl-phenyl]-2-[4,4-dimethyl-2,... -

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Basic information

EntryDatabase: PDB chemical components / ID: KVT
NameName: ~{N}-[3-(azepan-1-ylsulfonyl)-4-methyl-phenyl]-2-[4,4-dimethyl-2,5-bis(oxidanylidene)imidazolidin-1-yl]ethanamide

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Chemical information

Composition
Formula: C20H28N4O5S / Number of atoms: 58 / Formula weight: 436.525 / Formal charge: 0
Others

6s57

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: KVT / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6S57
History
Create componentJul 1, 2019
Initial releaseAug 21, 2019
External linksUniChem / ChemSpider / BindingDB / 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

CACTVS 3.385Cc1ccc(NC(=O)CN2C(=O)NC(C)(C)C2=O)cc1[S](=O)(=O)N3CCCCCC3
OpenEye OEToolkits 2.0.7Cc1ccc(cc1S(=O)(=O)N2CCCCCC2)NC(=O)CN3C(=O)C(NC3=O)(C)C

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SMILES CANONICAL

CACTVS 3.385Cc1ccc(NC(=O)CN2C(=O)NC(C)(C)C2=O)cc1[S](=O)(=O)N3CCCCCC3
OpenEye OEToolkits 2.0.7Cc1ccc(cc1S(=O)(=O)N2CCCCCC2)NC(=O)CN3C(=O)C(NC3=O)(C)C

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InChI

InChI 1.03InChI=1S/C20H28N4O5S/c1-14-8-9-15(12-16(14)30(28,29)23-10-6-4-5-7-11-23)21-17(25)13-24-18(26)20(2,3)22-19(24)27/h8-9,12H,4-7,10-11,13H2,1-3H3,(H,21,25)(H,22,27)

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InChIKey

InChI 1.03ZHCSIBLDPZYQBH-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6s57:
Crystal structure of human ATAD2 bromodomain in complex withN-(3-(azepan-1-ylsulfonyl)-4-methylphenyl)-2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetamide

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