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- ChemComp-OJH: ~{N}-[4-bromanyl-3-[(3~{S})-3-methylpyrrolidin-1-yl]sulfonyl-phen... -

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Basic information

EntryDatabase: PDB chemical components / ID: OJH
NameName: ~{N}-[4-bromanyl-3-[(3~{S})-3-methylpyrrolidin-1-yl]sulfonyl-phenyl]-2-[(4~{R})-4-cyclopropyl-4-methyl-2,5-bis(oxidanylidene)imidazolidin-1-yl]ethanamide

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Chemical information

Composition
Formula: C20H25BrN4O5S / Number of atoms: 56 / Formula weight: 513.405 / Formal charge: 0
Others

6yb4

Type: non-polymer / PDB classification: HETAIN / Three letter code: OJH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6YB4
History
Create componentMar 16, 2020
Initial releaseMay 6, 2020
External linksUniChem / ChemSpider / BindingDB / PubChem / 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 3.385C[CH]1CCN(C1)[S](=O)(=O)c2cc(NC(=O)CN3C(=O)N[C](C)(C4CC4)C3=O)ccc2Br
OpenEye OEToolkits 2.0.7CC1CCN(C1)S(=O)(=O)c2cc(ccc2Br)NC(=O)CN3C(=O)C(NC3=O)(C)C4CC4

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SMILES CANONICAL

CACTVS 3.385C[C@H]1CCN(C1)[S](=O)(=O)c2cc(NC(=O)CN3C(=O)N[C@](C)(C4CC4)C3=O)ccc2Br
OpenEye OEToolkits 2.0.7C[C@H]1CCN(C1)S(=O)(=O)c2cc(ccc2Br)NC(=O)CN3C(=O)[C@@](NC3=O)(C)C4CC4

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InChI

InChI 1.03InChI=1S/C20H25BrN4O5S/c1-12-7-8-24(10-12)31(29,30)16-9-14(5-6-15(16)21)22-17(26)11-25-18(27)20(2,13-3-4-13)23-19(25)28/h5-6,9,12-13H,3-4,7-8,10-11H2,1-2H3,(H,22,26)(H,23,28)/t12-,20+/m0/s1

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InChIKey

InChI 1.03XHAYAQCABOVSNX-FKIZINRSSA-N

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PDB entries

Showing all 1 items

PDB-6yb4:
Crystal structure of human ATAD2 bromodomain in complex with N-(4-bromo-3-(3-methylpyrrolidin-1-yl)sulfonyl)phenyl)-2-(-4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl)acetamide

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