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- ChemComp-50E: N-(5-piperidin-4-yl-1-propan-2-yl-pyrazol-3-yl)-4-(trifluoromethy... -

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Basic information

EntryDatabase: PDB chemical components / ID: 50E
NameName: N-(5-piperidin-4-yl-1-propan-2-yl-pyrazol-3-yl)-4-(trifluoromethyl)pyridin-2-amine

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Chemical information

Composition
Formula: C17H22F3N5 / Number of atoms: 47 / Formula weight: 353.385 / Formal charge: 0
Others

5cep

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 50E / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5CEP
History
Create componentJul 7, 2015
Initial releaseOct 14, 2015
External linksUniChem / ChemSpider / BindingDB / ChEMBL / Nikkaji / PubChem / 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

CACTVS 3.385CC(C)n1nc(Nc2cc(ccn2)C(F)(F)F)cc1C3CCNCC3
OpenEye OEToolkits 1.9.2CC(C)n1c(cc(n1)Nc2cc(ccn2)C(F)(F)F)C3CCNCC3

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SMILES CANONICAL

CACTVS 3.385CC(C)n1nc(Nc2cc(ccn2)C(F)(F)F)cc1C3CCNCC3
OpenEye OEToolkits 1.9.2CC(C)n1c(cc(n1)Nc2cc(ccn2)C(F)(F)F)C3CCNCC3

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InChI

InChI 1.03InChI=1S/C17H22F3N5/c1-11(2)25-14(12-3-6-21-7-4-12)10-16(24-25)23-15-9-13(5-8-22-15)17(18,19)20/h5,8-12,21H,3-4,6-7H2,1-2H3,(H,22,23,24)

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InChIKey

InChI 1.03VBUUATKGJOATLP-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.9.2N-(5-piperidin-4-yl-1-propan-2-yl-pyrazol-3-yl)-4-(trifluoromethyl)pyridin-2-amine

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PDB entries

Showing all 1 items

PDB-5cep:
DLK in complex with inhibitor N-(1-isopropyl-5-(piperidin-4-yl)-1H-pyrazol-3-yl)-4-(trifluoromethyl)pyridin-2-amine

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