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- ChemComp-L25: ~{N}-(2-methoxy-5-morpholin-4-ylsulfonyl-phenyl)-3-methyl-4-oxida... -

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Basic information

EntryDatabase: PDB chemical components / ID: L25
NameName: ~{N}-(2-methoxy-5-morpholin-4-ylsulfonyl-phenyl)-3-methyl-4-oxidanylidene-5,6,7,8-tetrahydro-2~{H}-cyclohepta[c]pyrrole-1-carboxamide

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Chemical information

Composition
Formula: C22H27N3O6S / Number of atoms: 59 / Formula weight: 461.531 / Formal charge: 0
Others

6sa2

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: L25 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6SA2
History
Create componentJul 16, 2019
Initial releaseDec 9, 2020
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 3.385COc1ccc(cc1NC(=O)c2[nH]c(C)c3C(=O)CCCCc23)[S](=O)(=O)N4CCOCC4
OpenEye OEToolkits 2.0.7Cc1c2c(c([nH]1)C(=O)Nc3cc(ccc3OC)S(=O)(=O)N4CCOCC4)CCCCC2=O

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SMILES CANONICAL

CACTVS 3.385COc1ccc(cc1NC(=O)c2[nH]c(C)c3C(=O)CCCCc23)[S](=O)(=O)N4CCOCC4
OpenEye OEToolkits 2.0.7Cc1c2c(c([nH]1)C(=O)Nc3cc(ccc3OC)S(=O)(=O)N4CCOCC4)CCCCC2=O

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InChI

InChI 1.03InChI=1S/C22H27N3O6S/c1-14-20-16(5-3-4-6-18(20)26)21(23-14)22(27)24-17-13-15(7-8-19(17)30-2)32(28,29)25-9-11-31-12-10-25/h7-8,13,23H,3-6,9-12H2,1-2H3,(H,24,27)

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InChIKey

InChI 1.03DDHSJBNVVYBOFE-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6sa2:
Crystal Structure of BRD4(1) bound to inhibitor BUX3 (10)

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