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- ChemComp-LE9: 4-bromanyl-5-(trifluoromethyl)-1H-pyrazol-3-amine -

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Basic information

EntryDatabase: PDB chemical components / ID: LE9
NameName: 4-bromanyl-5-(trifluoromethyl)-1H-pyrazol-3-amine / Synonyms: 4-bromo-5-(trifluoromethyl)-1H-pyrazol-3-amine

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Chemical information

Composition
Formula: C4H3BrF3N3 / Number of atoms: 14 / Formula weight: 229.986 / Formal charge: 0
Others

8a92

Type: non-polymer / PDB classification: HETAIN / Three letter code: LE9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8A92
History
Create componentJul 1, 2022
Modify synonymsJul 20, 2022
Modify descriptorAug 22, 2022
Initial releaseNov 9, 2022
External linksUniChem / ChemSpider / ChEMBL / 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 3.385Nc1n[nH]c(c1Br)C(F)(F)F
OpenEye OEToolkits 2.0.7c1(c([nH]nc1N)C(F)(F)F)Br

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SMILES CANONICAL

CACTVS 3.385Nc1n[nH]c(c1Br)C(F)(F)F
OpenEye OEToolkits 2.0.7c1(c([nH]nc1N)C(F)(F)F)Br

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InChI

InChI 1.06InChI=1S/C4H3BrF3N3/c5-1-2(4(6,7)8)10-11-3(1)9/h(H3,9,10,11)

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InChIKey

InChI 1.06ZHAMWMKUYVFDJH-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-8a92:
p53-Y220C Core Domain in Complex with a Bromo-trifluoro-pyrazole-amine

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