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- ChemComp-TVU: N-[1,1-bis(oxidanylidene)thian-4-yl]-7-(3,4-dimethoxyphenyl)-5-me... -

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Basic information

EntryDatabase: PDB chemical components / ID: TVU
NameName: N-[1,1-bis(oxidanylidene)thian-4-yl]-7-(3,4-dimethoxyphenyl)-5-methyl-4-oxidanylidene-thieno[3,2-c]pyridine-2-carboxamide

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Chemical information

Composition
Formula: C22H24N2O6S2 / Number of atoms: 56 / Formula weight: 476.566 / Formal charge: 0
Others

4uix

Type: non-polymer / PDB classification: HETAIN / Three letter code: TVU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4UIX
History
Create componentApr 3, 2015
Initial releaseApr 22, 2015
External linksUniChem / ChemSpider / 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 3.385COc1ccc(cc1OC)C2=CN(C)C(=O)c3cc(sc23)C(=O)NC4CC[S](=O)(=O)CC4
OpenEye OEToolkits 1.7.6CN1C=C(c2c(cc(s2)C(=O)NC3CCS(=O)(=O)CC3)C1=O)c4ccc(c(c4)OC)OC

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SMILES CANONICAL

CACTVS 3.385COc1ccc(cc1OC)C2=CN(C)C(=O)c3cc(sc23)C(=O)NC4CC[S](=O)(=O)CC4
OpenEye OEToolkits 1.7.6CN1C=C(c2c(cc(s2)C(=O)NC3CCS(=O)(=O)CC3)C1=O)c4ccc(c(c4)OC)OC

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InChI

InChI 1.03InChI=1S/C22H24N2O6S2/c1-24-12-16(13-4-5-17(29-2)18(10-13)30-3)20-15(22(24)26)11-19(31-20)21(25)23-14-6-8-32(27,28)9-7-14/h4-5,10-12,14H,6-9H2,1-3H3,(H,23,25)

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InChIKey

InChI 1.03ZJDRXPZROJHILR-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.7.6N-[1,1-bis(oxidanylidene)thian-4-yl]-7-(3,4-dimethoxyphenyl)-5-methyl-4-oxidanylidene-thieno[3,2-c]pyridine-2-carboxamide

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PDB entries

Showing all 2 items

PDB-4uiu:
BROMODOMAIN OF HUMAN BRD9 WITH 7-(3,4-dimethoxyphenyl)-N-(1,1-dioxo-1- thian-4-yl)-5-methyl-4-oxo-4H,5H-thieno-3,2-c-pyridine-2-carboxamide

PDB-4uix:
N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH 7-(3,4-dimethoxyphenyl)-N-(1,1-dioxo-1-thian-4-yl)-5-methyl-4-oxo-4H,5H-thieno-3,2-c-pyridine-2- carboxamide

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