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- ChemComp-1UH: 2-(1-benzothiophen-7-yl)-4-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]fu... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1UH
NameName: 2-(1-benzothiophen-7-yl)-4-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]furo[2,3-c]pyridin-7-amine

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Chemical information

Composition
Formula: C23H21N5OS / Number of atoms: 51 / Formula weight: 415.511 / Formal charge: 0
Others

4l3p

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1UH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4L3P
History
Create componentJun 7, 2013
Initial releaseJun 19, 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 12.01n1n(cc(c1)c3c2cc(oc2c(nc3)N)c5cccc4c5scc4)C6CCNCC6
CACTVS 3.370Nc1ncc(c2cnn(c2)C3CCNCC3)c4cc(oc14)c5cccc6ccsc56
OpenEye OEToolkits 1.7.6c1cc2ccsc2c(c1)c3cc4c(cnc(c4o3)N)c5cnn(c5)C6CCNCC6

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SMILES CANONICAL

CACTVS 3.370Nc1ncc(c2cnn(c2)C3CCNCC3)c4cc(oc14)c5cccc6ccsc56
OpenEye OEToolkits 1.7.6c1cc2ccsc2c(c1)c3cc4c(cnc(c4o3)N)c5cnn(c5)C6CCNCC6

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InChI

InChI 1.03InChI=1S/C23H21N5OS/c24-23-21-18(10-20(29-21)17-3-1-2-14-6-9-30-22(14)17)19(12-26-23)15-11-27-28(13-15)16-4-7-25-8-5-16/h1-3,6,9-13,16,25H,4-5,7-8H2,(H2,24,26)

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InChIKey

InChI 1.03HYMAZAOGZLVDSM-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-(1-benzothiophen-7-yl)-4-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]furo[2,3-c]pyridin-7-amine
OpenEye OEToolkits 1.7.62-(1-benzothiophen-7-yl)-4-(1-piperidin-4-ylpyrazol-4-yl)furo[2,3-c]pyridin-7-amine

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PDB entries

Showing all 1 items

PDB-4l3p:
Crystal Structure of 2-(1-benzothiophen-7-yl)-4-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]furo[2,3-c]pyridin-7-amine bound to TAK1-TAB1

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