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- ChemComp-BS6: 2-methoxy-N-[2-methyl-6-(4-methylpiperazin-1-yl)-3-oxidanylidene-... -

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Basic information

EntryDatabase: PDB chemical components / ID: BS6
NameName: 2-methoxy-N-[2-methyl-6-(4-methylpiperazin-1-yl)-3-oxidanylidene-2,7-diazatricyclo[6.3.1.0^{4,12}]dodeca-1(12),4,6,8,10-pentaen-9-yl]benzenesulfonamide

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Chemical information

Composition
Formula: C23H25N5O4S / Number of atoms: 58 / Formula weight: 467.541 / Formal charge: 0
Others

6jj3

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BS6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6JJ3
History
Create componentMar 6, 2019
Initial releaseJan 22, 2020
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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 3.385COc1ccccc1[S](=O)(=O)Nc2ccc3N(C)C(=O)c4cc(nc2c34)N5CCN(C)CC5
OpenEye OEToolkits 2.0.6CN1CCN(CC1)c2cc3c4c(ccc(c4n2)NS(=O)(=O)c5ccccc5OC)N(C3=O)C

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SMILES CANONICAL

CACTVS 3.385COc1ccccc1[S](=O)(=O)Nc2ccc3N(C)C(=O)c4cc(nc2c34)N5CCN(C)CC5
OpenEye OEToolkits 2.0.6CN1CCN(CC1)c2cc3c4c(ccc(c4n2)NS(=O)(=O)c5ccccc5OC)N(C3=O)C

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InChI

InChI 1.03InChI=1S/C23H25N5O4S/c1-26-10-12-28(13-11-26)20-14-15-21-17(27(2)23(15)29)9-8-16(22(21)24-20)25-33(30,31)19-7-5-4-6-18(19)32-3/h4-9,14,25H,10-13H2,1-3H3

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InChIKey

InChI 1.03OCFSAAGNZRGIDJ-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6jj3:
BRD4 in complex with 138A

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