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- ChemComp-FSZ: 1-[3-piperidin-4-yl-5-(trifluoromethyl)phenyl]guanidine -

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Basic information

EntryDatabase: PDB chemical components / ID: FSZ
NameName: 1-[3-piperidin-4-yl-5-(trifluoromethyl)phenyl]guanidine

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Chemical information

Composition
Formula: C13H17F3N4 / Number of atoms: 37 / Formula weight: 286.296 / Formal charge: 0
Others

6h8s

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: FSZ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6H8S
History
Create componentJul 25, 2018
Other modificationAug 3, 2018
Initial releaseSep 26, 2018
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

CACTVS 3.385NC(=N)Nc1cc(cc(c1)C(F)(F)F)C2CCNCC2
OpenEye OEToolkits 2.0.6c1c(cc(cc1C(F)(F)F)NC(=N)N)C2CCNCC2

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SMILES CANONICAL

CACTVS 3.385NC(=N)Nc1cc(cc(c1)C(F)(F)F)C2CCNCC2
OpenEye OEToolkits 2.0.6[H]/N=C(/N)\Nc1cc(cc(c1)C(F)(F)F)C2CCNCC2

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InChI

InChI 1.03InChI=1S/C13H17F3N4/c14-13(15,16)10-5-9(8-1-3-19-4-2-8)6-11(7-10)20-12(17)18/h5-8,19H,1-4H2,(H4,17,18,20)

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InChIKey

InChI 1.03SVJLJEMEWHBCNB-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.61-[3-piperidin-4-yl-5-(trifluoromethyl)phenyl]guanidine

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PDB entries

Showing all 1 items

PDB-6h8s:
CRYSTAL STRUCTURE OF THE MOUSE PROTEIN TYROSINE PHOSPHATASE PTPN5 (STEP) IN COMPLEX WITH COMPOUND BI-0314

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