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- ChemComp-KVZ: 2-[(4~{R})-2',5'-bis(oxidanylidene)spiro[2,3-dihydro-1~{H}-naphth... -

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Basic information

EntryDatabase: PDB chemical components / ID: KVZ
NameName: 2-[(4~{R})-2',5'-bis(oxidanylidene)spiro[2,3-dihydro-1~{H}-naphthalene-4,4'-imidazolidine]-1'-yl]-~{N}-[4-chloranyl-3-(dimethylsulfamoyl)phenyl]ethanamide

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Chemical information

Composition
Formula: C22H23ClN4O5S / Number of atoms: 56 / Formula weight: 490.96 / Formal charge: 0
Others

6s56

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: KVZ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6S56
History
Create componentJul 1, 2019
Initial releaseAug 21, 2019
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

CACTVS 3.385CN(C)[S](=O)(=O)c1cc(NC(=O)CN2C(=O)N[C]3(CCCc4ccccc34)C2=O)ccc1Cl
OpenEye OEToolkits 2.0.7CN(C)S(=O)(=O)c1cc(ccc1Cl)NC(=O)CN2C(=O)C3(CCCc4c3cccc4)NC2=O

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SMILES CANONICAL

CACTVS 3.385CN(C)[S](=O)(=O)c1cc(NC(=O)CN2C(=O)N[C@@]3(CCCc4ccccc34)C2=O)ccc1Cl
OpenEye OEToolkits 2.0.7CN(C)S(=O)(=O)c1cc(ccc1Cl)NC(=O)CN2C(=O)[C@]3(CCCc4c3cccc4)NC2=O

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InChI

InChI 1.03InChI=1S/C22H23ClN4O5S/c1-26(2)33(31,32)18-12-15(9-10-17(18)23)24-19(28)13-27-20(29)22(25-21(27)30)11-5-7-14-6-3-4-8-16(14)22/h3-4,6,8-10,12H,5,7,11,13H2,1-2H3,(H,24,28)(H,25,30)/t22-/m1/s1

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InChIKey

InChI 1.03MZEQXVHBSVQKGA-JOCHJYFZSA-N

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PDB entries

Showing all 1 items

PDB-6s56:
Crystal structure of human ATAD2 bromodomain in complex with N-(4-chloro-3-(N,N-dimethylsulfamoyl)phenyl)-2-(2,5-dioxo-3',4'-dihydro-2'H-spiro[imidazolidine-4,1'-naphthalen]-1-yl)acetamide

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