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- ChemComp-6BB: 4-[1-(2-fluorophenyl)-1H-pyrazol-4-yl]-3-[(piperidin-4-yl)methoxy... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6BB
NameName: 4-[1-(2-fluorophenyl)-1H-pyrazol-4-yl]-3-[(piperidin-4-yl)methoxy]pyridine

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Chemical information

Composition
Formula: C20H21FN4O / Number of atoms: 47 / Formula weight: 352.405 / Formal charge: 0
Others

5ihc

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6BB / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5IHC
History
Create componentMar 1, 2016
Initial releaseJun 1, 2016
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 12.01c3(c1ccncc1OCC2CCNCC2)cnn(c3)c4c(F)cccc4
CACTVS 3.385Fc1ccccc1n2cc(cn2)c3ccncc3OCC4CCNCC4
OpenEye OEToolkits 2.0.4c1ccc(c(c1)n2cc(cn2)c3ccncc3OCC4CCNCC4)F

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SMILES CANONICAL

CACTVS 3.385Fc1ccccc1n2cc(cn2)c3ccncc3OCC4CCNCC4
OpenEye OEToolkits 2.0.4c1ccc(c(c1)n2cc(cn2)c3ccncc3OCC4CCNCC4)F

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InChI

InChI 1.03InChI=1S/C20H21FN4O/c21-18-3-1-2-4-19(18)25-13-16(11-24-25)17-7-10-23-12-20(17)26-14-15-5-8-22-9-6-15/h1-4,7,10-13,15,22H,5-6,8-9,14H2

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InChIKey

InChI 1.03GZSRUYQFWHDLJI-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-[1-(2-fluorophenyl)-1H-pyrazol-4-yl]-3-[(piperidin-4-yl)methoxy]pyridine
OpenEye OEToolkits 2.0.44-[1-(2-fluorophenyl)pyrazol-4-yl]-3-(piperidin-4-ylmethoxy)pyridine

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PDB entries

Showing all 1 items

PDB-5ihc:
MELK in complex with NVS-MELK12B

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