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- ChemComp-XR7: N,N'-(oxybis{(ethane-2,1-diyl)oxyethane-2,1-diyloxy[3-(2-methyl-1... -

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Basic information

EntryDatabase: PDB chemical components / ID: XR7
NameName: N,N'-(oxybis{(ethane-2,1-diyl)oxyethane-2,1-diyloxy[3-(2-methyl-1-oxo-1,2-dihydroisoquinolin-4-yl)-4,1-phenylene]})di(ethane-1-sulfonamide)

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Chemical information

Composition
Formula: C44H50N4O11S2 / Number of atoms: 111 / Formula weight: 875.018 / Formal charge: 0
Others

7la9

Type: non-polymer / PDB classification: HETAIN / Three letter code: XR7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7LA9
History
Create componentJan 7, 2021
Initial releaseJan 12, 2022
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

ACDLabs 12.01c1(NS(CC)(=O)=O)ccc(c(c1)C=3c2ccccc2C(N(C=3)C)=O)OCCOCCOCCOCCOc4c(cc(cc4)NS(CC)(=O)=O)C5=CN(C)C(=O)c6ccccc56
CACTVS 3.385CC[S](=O)(=O)Nc1ccc(OCCOCCOCCOCCOc2ccc(N[S](=O)(=O)CC)cc2C3=CN(C)C(=O)c4ccccc34)c(c1)C5=CN(C)C(=O)c6ccccc56
OpenEye OEToolkits 2.0.7CCS(=O)(=O)Nc1ccc(c(c1)C2=CN(C(=O)c3c2cccc3)C)OCCOCCOCCOCCOc4ccc(cc4C5=CN(C(=O)c6c5cccc6)C)NS(=O)(=O)CC

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SMILES CANONICAL

CACTVS 3.385CC[S](=O)(=O)Nc1ccc(OCCOCCOCCOCCOc2ccc(N[S](=O)(=O)CC)cc2C3=CN(C)C(=O)c4ccccc34)c(c1)C5=CN(C)C(=O)c6ccccc56
OpenEye OEToolkits 2.0.7CCS(=O)(=O)Nc1ccc(c(c1)C2=CN(C(=O)c3c2cccc3)C)OCCOCCOCCOCCOc4ccc(cc4C5=CN(C(=O)c6c5cccc6)C)NS(=O)(=O)CC

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InChI

InChI 1.03InChI=1S/C44H50N4O11S2/c1-5-60(51,52)45-31-15-17-41(37(27-31)39-29-47(3)43(49)35-13-9-7-11-33(35)39)58-25-23-56-21-19-55-20-22-57-24-26-59-42-18-16-32(46-61(53,54)6-2)28-38(42)40-30-48(4)44(50)36-14-10-8-12-34(36)40/h7-18,27-30,45-46H,5-6,19-26H2,1-4H3

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InChIKey

InChI 1.03VGOFJMULWAVDMV-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N,N'-(oxybis{(ethane-2,1-diyl)oxyethane-2,1-diyloxy[3-(2-methyl-1-oxo-1,2-dihydroisoquinolin-4-yl)-4,1-phenylene]})di(ethane-1-sulfonamide)
OpenEye OEToolkits 2.0.7~{N}-[4-[2-[2-[2-[2-[4-(ethylsulfonylamino)-2-(2-methyl-1-oxidanylidene-isoquinolin-4-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-(2-methyl-1-oxidanylidene-isoquinolin-4-yl)phenyl]ethanesulfonamide

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PDB entries

Showing all 1 items

PDB-7la9:
Crystal structure of the first bromodomain (BD1) of human BRD4 (BRD4-1) in complex with bivalent inhibitor NC-III-49-1

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