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- ChemComp-H1B: N'-[1,1-bis(oxidanylidene)thian-4-yl]-5-ethyl-4-oxidanylidene-7-[... -

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Basic information

EntryDatabase: PDB chemical components / ID: H1B
NameName: N'-[1,1-bis(oxidanylidene)thian-4-yl]-5-ethyl-4-oxidanylidene-7-[3-(trifluoromethyl)phenyl]thieno[3,2-c]pyridine-2-carboximidamide

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Chemical information

Composition
Formula: C22H22F3N3O3S2 / Number of atoms: 55 / Formula weight: 497.554 / Formal charge: 0
Others

4uiw

Type: non-polymer / PDB classification: HETAIN / Three letter code: H1B / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4UIW
History
Create componentApr 3, 2015
Initial releaseApr 22, 2015
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

CACTVS 3.385CCN1C=C(c2cccc(c2)C(F)(F)F)c3sc(cc3C1=O)C(N)=NC4CC[S](=O)(=O)CC4
OpenEye OEToolkits 1.7.6CCN1C=C(c2c(cc(s2)C(=NC3CCS(=O)(=O)CC3)N)C1=O)c4cccc(c4)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.385CCN1C=C(c2cccc(c2)C(F)(F)F)c3sc(cc3C1=O)C(N)=NC4CC[S](=O)(=O)CC4
OpenEye OEToolkits 1.7.6CCN1C=C(c2c(cc(s2)/C(=N/C3CCS(=O)(=O)CC3)/N)C1=O)c4cccc(c4)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C22H22F3N3O3S2/c1-2-28-12-17(13-4-3-5-14(10-13)22(23,24)25)19-16(21(28)29)11-18(32-19)20(26)27-15-6-8-33(30,31)9-7-15/h3-5,10-12,15H,2,6-9H2,1H3,(H2,26,27)

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InChIKey

InChI 1.03WRUWGLUCNBMGPS-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.7.6N'-[1,1-bis(oxidanylidene)thian-4-yl]-5-ethyl-4-oxidanylidene-7-[3-(trifluoromethyl)phenyl]thieno[3,2-c]pyridine-2-carboximidamide

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PDB entries

Showing all 3 items

PDB-4uiw:
BROMODOMAIN OF HUMAN BRD9 WITH N-(1,1-dioxo-1-thian-4-yl)-5-ethyl-4- oxo-7-3-(trifluoromethyl)phenyl-4H,5H-thieno-3,2-c-pyridine-2- carboximidamide

PDB-6v17:
Crystal structure of the bromodomain of human BRD7 bound to I-BRD9

PDB-6v1b:
Crystal structure of the bromodomain of human BRD9 bound to I-BRD9

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