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- ChemComp-1UL: 1-(4-{4-[7-amino-2-(1,2,3-benzothiadiazol-7-yl)furo[2,3-c]pyridin... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1UL
NameName: 1-(4-{4-[7-amino-2-(1,2,3-benzothiadiazol-7-yl)furo[2,3-c]pyridin-4-yl]-1H-pyrazol-1-yl}piperidin-1-yl)ethanone

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Chemical information

Composition
Formula: C23H21N7O2S / Number of atoms: 54 / Formula weight: 459.524 / Formal charge: 0
Others

4l52

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1UL / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4L52
History
Create componentJun 11, 2013
Initial releaseJul 3, 2013
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / SureChEMBL / 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

ACDLabs 12.01O=C(N6CCC(n1ncc(c1)c3c2cc(oc2c(nc3)N)c4cccc5nnsc45)CC6)C
CACTVS 3.370CC(=O)N1CCC(CC1)n2cc(cn2)c3cnc(N)c4oc(cc34)c5cccc6nnsc56
OpenEye OEToolkits 1.7.6CC(=O)N1CCC(CC1)n2cc(cn2)c3cnc(c4c3cc(o4)c5cccc6c5snn6)N

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SMILES CANONICAL

CACTVS 3.370CC(=O)N1CCC(CC1)n2cc(cn2)c3cnc(N)c4oc(cc34)c5cccc6nnsc56
OpenEye OEToolkits 1.7.6CC(=O)N1CCC(CC1)n2cc(cn2)c3cnc(c4c3cc(o4)c5cccc6c5snn6)N

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InChI

InChI 1.03InChI=1S/C23H21N7O2S/c1-13(31)29-7-5-15(6-8-29)30-12-14(10-26-30)18-11-25-23(24)21-17(18)9-20(32-21)16-3-2-4-19-22(16)33-28-27-19/h2-4,9-12,15H,5-8H2,1H3,(H2,24,25)

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InChIKey

InChI 1.03XDCWLOMVUOZXFY-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-(4-{4-[7-amino-2-(1,2,3-benzothiadiazol-7-yl)furo[2,3-c]pyridin-4-yl]-1H-pyrazol-1-yl}piperidin-1-yl)ethanone
OpenEye OEToolkits 1.7.61-[4-[4-[7-azanyl-2-(1,2,3-benzothiadiazol-7-yl)furo[2,3-c]pyridin-4-yl]pyrazol-1-yl]piperidin-1-yl]ethanone

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PDB entries

Showing all 1 items

PDB-4l52:
Crystal Structure of 1-(4-{4-[7-amino-2-(1,2,3-benzothiadiazol-7-yl)furo[2,3-c]pyridin-4-yl]-1H-pyrazol-1-yl}piperidin-1-yl)ethan-1-one bound to TAK1-TAB1

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