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- ChemComp-3UL: N-[2-(1-piperidinyl)-5-(trifluoromethyl)phenyl]-4-pyridinecarboxamide -

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Basic information

EntryDatabase: PDB chemical components / ID: 3UL
NameName: N-[2-(1-piperidinyl)-5-(trifluoromethyl)phenyl]-4-pyridinecarboxamide

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Chemical information

Composition
Formula: C18H18F3N3O / Number of atoms: 43 / Formula weight: 349.35 / Formal charge: 0
Others

4wua

Type: NON-POLYMER / PDB classification: HETAIN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4WUA
History
Create componentNov 5, 2014
Modify nameDec 15, 2014
Initial releaseSep 16, 2015
External linksUniChem / ChemSpider / BindingDB / ChEMBL / ChemicalBook / Nikkaji / PubChem / PubChem_TPharma / 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 12.01FC(F)(F)c1cc(c(cc1)N2CCCCC2)NC(=O)c3ccncc3
CACTVS 3.385FC(F)(F)c1ccc(N2CCCCC2)c(NC(=O)c3ccncc3)c1
OpenEye OEToolkits 1.9.2c1cc(c(cc1C(F)(F)F)NC(=O)c2ccncc2)N3CCCCC3

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SMILES CANONICAL

CACTVS 3.385FC(F)(F)c1ccc(N2CCCCC2)c(NC(=O)c3ccncc3)c1
OpenEye OEToolkits 1.9.2c1cc(c(cc1C(F)(F)F)NC(=O)c2ccncc2)N3CCCCC3

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InChI

InChI 1.03InChI=1S/C18H18F3N3O/c19-18(20,21)14-4-5-16(24-10-2-1-3-11-24)15(12-14)23-17(25)13-6-8-22-9-7-13/h4-9,12H,1-3,10-11H2,(H,23,25)

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InChIKey

InChI 1.03DWFGGOFPIISJIT-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[2-(piperidin-1-yl)-5-(trifluoromethyl)phenyl]pyridine-4-carboxamide
OpenEye OEToolkits 1.9.2N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]pyridine-4-carboxamide

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PDB entries

Showing all 1 items

PDB-4wua:
Crystal structure of human SRPK1 complexed to an inhibitor SRPIN340

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