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- ChemComp-49K: N-{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methylethane-1,2... -

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Basic information

EntryDatabase: PDB chemical components / ID: 49K
NameName: N-{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methylethane-1,2-diamine

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Chemical information

Composition
Formula: C13H17FN4 / Number of atoms: 35 / Formula weight: 248.299 / Formal charge: 0
Others

4y2h

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 49K / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4Y2H
History
Create componentFeb 17, 2015
Initial releaseApr 22, 2015
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 12.01Fc2ccc(c1c(cnn1)CN(C)CCN)cc2
CACTVS 3.385CN(CCN)Cc1cn[nH]c1c2ccc(F)cc2
OpenEye OEToolkits 1.9.2CN(CCN)Cc1cn[nH]c1c2ccc(cc2)F

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SMILES CANONICAL

CACTVS 3.385CN(CCN)Cc1cn[nH]c1c2ccc(F)cc2
OpenEye OEToolkits 1.9.2CN(CCN)Cc1cn[nH]c1c2ccc(cc2)F

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InChI

InChI 1.03InChI=1S/C13H17FN4/c1-18(7-6-15)9-11-8-16-17-13(11)10-2-4-12(14)5-3-10/h2-5,8H,6-7,9,15H2,1H3,(H,16,17)

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InChIKey

InChI 1.03WJJPSVIYQWOSFK-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methylethane-1,2-diamine
OpenEye OEToolkits 1.9.2N'-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-N'-methyl-ethane-1,2-diamine

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PDB entries

Showing all 1 items

PDB-4y2h:
Crystal structure of human protein arginine methyltransferase PRMT6 bound to SAH and an aryl pyrazole inhibitor

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