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- ChemComp-U43: N~1~-methyl-4-(trifluoromethyl)benzene-1,2-diamine -

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Basic information

EntryDatabase: PDB chemical components / ID: U43
NameName: N~1~-methyl-4-(trifluoromethyl)benzene-1,2-diamine

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Chemical information

Composition
Formula: C8H9F3N2 / Number of atoms: 22 / Formula weight: 190.166 / Formal charge: 0
Others

8dxj

Type: non-polymer / PDB classification: HETAIN / Three letter code: U43 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8DXJ
History
Create componentAug 3, 2022
Initial releaseMay 31, 2023
External linksUniChem / ChemSpider / ChemicalBook / CompTox / Nikkaji / PubChem / SureChEMBL / 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 12.01Nc1cc(ccc1NC)C(F)(F)F
CACTVS 3.385CNc1ccc(cc1N)C(F)(F)F
OpenEye OEToolkits 2.0.7CNc1ccc(cc1N)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.385CNc1ccc(cc1N)C(F)(F)F
OpenEye OEToolkits 2.0.7CNc1ccc(cc1N)C(F)(F)F

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InChI

InChI 1.06InChI=1S/C8H9F3N2/c1-13-7-3-2-5(4-6(7)12)8(9,10)11/h2-4,13H,12H2,1H3

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InChIKey

InChI 1.06KWYSQBACVABOFL-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N~1~-methyl-4-(trifluoromethyl)benzene-1,2-diamine
OpenEye OEToolkits 2.0.7~{N}1-methyl-4-(trifluoromethyl)benzene-1,2-diamine

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PDB entries

Showing all 1 items

PDB-8dxj:
HIV-1 reverse transcriptase/rilpivirine with bound fragment 1-N-methyl-4-(trifluoromethyl)benzene-1,2-diamine at the NNRTI adjacent site

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