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- ChemComp-UXJ: 2-fluoro-N-[(3-methyl-1H-pyrazol-4-yl)methyl]aniline -

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Basic information

EntryDatabase: PDB chemical components / ID: UXJ
NameName: 2-fluoro-N-[(3-methyl-1H-pyrazol-4-yl)methyl]aniline

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Chemical information

Composition
Formula: C11H12FN3 / Number of atoms: 27 / Formula weight: 205.231 / Formal charge: 0
Others

5rkq

Type: non-polymer / PDB classification: HETAIN / Three letter code: UXJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5RKQ
History
Create componentJun 3, 2020
Initial releaseJun 17, 2020
External linksUniChem / ChemSpider / 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

ACDLabs 12.01n2cc(CNc1ccccc1F)c(n2)C
CACTVS 3.385Cc1n[nH]cc1CNc2ccccc2F
OpenEye OEToolkits 2.0.7Cc1c(c[nH]n1)CNc2ccccc2F

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SMILES CANONICAL

CACTVS 3.385Cc1n[nH]cc1CNc2ccccc2F
OpenEye OEToolkits 2.0.7Cc1c(c[nH]n1)CNc2ccccc2F

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InChI

InChI 1.03InChI=1S/C11H12FN3/c1-8-9(7-14-15-8)6-13-11-5-3-2-4-10(11)12/h2-5,7,13H,6H2,1H3,(H,14,15)

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InChIKey

InChI 1.03PPJRDGIYQROBCH-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-fluoro-N-[(3-methyl-1H-pyrazol-4-yl)methyl]aniline
OpenEye OEToolkits 2.0.72-fluoranyl-~{N}-[(3-methyl-1~{H}-pyrazol-4-yl)methyl]aniline

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PDB entries

Showing all 2 items

PDB-5rkq:
PanDDA analysis group deposition -- Crystal Structure of PHIP in complex with Z1545196101

PDB-8qdt:
NMR2 Structure of KRAS G12V (GMPPNP bound) in complex with 2-fluoro-N-[(3-methyl-1H-pyrazol-4-yl)methyl]aniline

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