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- ChemComp-9KW: ~{N}-[1,4-dimethyl-7-morpholin-4-yl-2,3-bis(oxidanylidene)quinoxa... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9KW
NameName: ~{N}-[1,4-dimethyl-7-morpholin-4-yl-2,3-bis(oxidanylidene)quinoxalin-6-yl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide

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Chemical information

Composition
Formula: C24H28N4O5S / Number of atoms: 62 / Formula weight: 484.568 / Formal charge: 0
Others

5o4s

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 9KW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5O4S
History
Create componentMay 31, 2017
Initial releaseJun 13, 2018
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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 3.385CN1C(=O)C(=O)N(C)c2cc(N3CCOCC3)c(N[S](=O)(=O)c4ccc5CCCCc5c4)cc12
OpenEye OEToolkits 2.0.6CN1c2cc(c(cc2N(C(=O)C1=O)C)N3CCOCC3)NS(=O)(=O)c4ccc5c(c4)CCCC5

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SMILES CANONICAL

CACTVS 3.385CN1C(=O)C(=O)N(C)c2cc(N3CCOCC3)c(N[S](=O)(=O)c4ccc5CCCCc5c4)cc12
OpenEye OEToolkits 2.0.6CN1c2cc(c(cc2N(C(=O)C1=O)C)N3CCOCC3)NS(=O)(=O)c4ccc5c(c4)CCCC5

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InChI

InChI 1.03InChI=1S/C24H28N4O5S/c1-26-21-14-19(25-34(31,32)18-8-7-16-5-3-4-6-17(16)13-18)20(28-9-11-33-12-10-28)15-22(21)27(2)24(30)23(26)29/h7-8,13-15,25H,3-6,9-12H2,1-2H3

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InChIKey

InChI 1.03HKFDPIBCGYGLOO-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6~{N}-[1,4-dimethyl-7-morpholin-4-yl-2,3-bis(oxidanylidene)quinoxalin-6-yl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide

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PDB entries

Showing all 1 items

PDB-5o4s:
Crystal structure of the human BRPF1 bromodomain in complex with BZ135

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