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- ChemComp-X0V: 4-(TRIFLUOROMETHYL)BENZENE-1,2-DIAMINE -

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Open data


ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: X0V
NameName: 4-(trifluoromethyl)benzene-1,2-diamine

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Chemical information

Composition
Formula: C7H7F3N2 / Number of atoms: 19 / Formula weight: 176.139 / Formal charge: 0
Others

2x0v

Type: non-polymer / PDB classification: HETAIN / Three letter code: X0V / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2X0V
History
Create componentDec 17, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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 10.04FC(F)(F)c1cc(N)c(N)cc1
CACTVS 3.352Nc1ccc(cc1N)C(F)(F)F
OpenEye OEToolkits 1.6.1c1cc(c(cc1C(F)(F)F)N)N

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SMILES CANONICAL

CACTVS 3.352Nc1ccc(cc1N)C(F)(F)F
OpenEye OEToolkits 1.6.1c1cc(c(cc1C(F)(F)F)N)N

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InChI

InChI 1.03InChI=1S/C7H7F3N2/c8-7(9,10)4-1-2-5(11)6(12)3-4/h1-3H,11-12H2

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InChIKey

InChI 1.03RQWJHUJJBYMJMN-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.044-(trifluoromethyl)benzene-1,2-diamine
OpenEye OEToolkits 1.6.14-(trifluoromethyl)benzene-1,2-diamine

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PDB entries

Showing all 3 items

PDB-2x0v:
STRUCTURE OF THE P53 CORE DOMAIN MUTANT Y220C BOUND TO 4-(trifluoromethyl)benzene-1,2-diamine

PDB-5eiw:
DENGUE 3 NS5 METHYLTRANSFERASE BOUND TO S-ADENOSYL METHIONINE AND FRAGMENT NB3C2

PDB-6vsg:
Mycobacterium tuberculosis dihydrofolate reductase in complex with 4-(trifluoromethyl)benzene-1,2-diamine(fragment 17)

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