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- ChemComp-QSV: (2E,2'E)-2,2'-{dibenzo[b,d]thiene-2,8-diyldi[(1E)eth-1-yl-1-ylide... -

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Basic information

EntryDatabase: PDB chemical components / ID: QSV
NameName: (2E,2'E)-2,2'-{dibenzo[b,d]thiene-2,8-diyldi[(1E)eth-1-yl-1-ylidene]}bis(N-methylhydrazine-1-carboximidamide)

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Chemical information

Composition
Formula: C20H24N8S / Number of atoms: 53 / Formula weight: 408.523 / Formal charge: 0
Others

6va2

Type: non-polymer / PDB classification: HETAIN / Three letter code: QSV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6VA2
History
Create componentDec 17, 2019
Initial releaseMay 20, 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

ACDLabs 12.01N(/NC(\NC)=N)=C(/C)c1ccc3c(c1)c2cc(ccc2s3)\C(=N\N/C(NC)=N)C
CACTVS 3.385CNC(=N)NN=C(C)c1ccc2sc3ccc(cc3c2c1)C(C)=NNC(=N)NC
OpenEye OEToolkits 2.0.7CC(=NNC(=N)NC)c1ccc2c(c1)c3cc(ccc3s2)C(=NNC(=N)NC)C

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SMILES CANONICAL

CACTVS 3.385CNC(=N)N\N=C(/C)c1ccc2sc3ccc(cc3c2c1)\C(C)=N\NC(=N)NC
OpenEye OEToolkits 2.0.7[H]/N=C(\N/N=C(/c1cc2c3c(sc2cc1)ccc(c3)/C(=N/N/C(=N/[H])/NC)/C)\C)/NC

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InChI

InChI 1.03InChI=1S/C20H24N8S/c1-11(25-27-19(21)23-3)13-5-7-17-15(9-13)16-10-14(6-8-18(16)29-17)12(2)26-28-20(22)24-4/h5-10H,1-4H3,(H3,21,23,27)(H3,22,24,28)/b25-11+,26-12+

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InChIKey

InChI 1.03XCSSSGMWRCNFBK-KOZSXFMUSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2E,2'E)-2,2'-{dibenzo[b,d]thiene-2,8-diyldi[(1E)eth-1-yl-1-ylidene]}bis(N-methylhydrazine-1-carboximidamide)
OpenEye OEToolkits 2.0.71-methyl-3-[(~{E})-1-[8-[(~{E})-~{C}-methyl-~{N}-[(~{N}-methylcarbamimidoyl)amino]carbonimidoyl]dibenzothiophen-2-yl]ethylideneamino]guanidine

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PDB-6va2:
Solution Structure of the Tau pre-mRNA Exon 10 Splicing Regulatory Element Bound to MH5

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