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- ChemComp-5KY: 2-({[2-amino-4-(trifluoromethyl)phenyl]carbamoyl}amino)-4-methylb... -

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Basic information

EntryDatabase: PDB chemical components / ID: 5KY
NameName: 2-({[2-amino-4-(trifluoromethyl)phenyl]carbamoyl}amino)-4-methylbenzoic acid
Synonyms: BF174

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Chemical information

Composition
Formula: C16H14F3N3O3 / Number of atoms: 39 / Formula weight: 353.296 / Formal charge: 0
Others

5e9q

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5KY / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5E9Q
History
Create componentOct 15, 2015
Initial releaseOct 26, 2016
Modify synonymsJun 5, 2020
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 12.01c1(c(cc(cc1)C)NC(=O)Nc2ccc(C(F)(F)F)cc2N)C(O)=O
CACTVS 3.385Cc1ccc(C(O)=O)c(NC(=O)Nc2ccc(cc2N)C(F)(F)F)c1
OpenEye OEToolkits 1.9.2Cc1ccc(c(c1)NC(=O)Nc2ccc(cc2N)C(F)(F)F)C(=O)O

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SMILES CANONICAL

CACTVS 3.385Cc1ccc(C(O)=O)c(NC(=O)Nc2ccc(cc2N)C(F)(F)F)c1
OpenEye OEToolkits 1.9.2Cc1ccc(c(c1)NC(=O)Nc2ccc(cc2N)C(F)(F)F)C(=O)O

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InChI

InChI 1.03InChI=1S/C16H14F3N3O3/c1-8-2-4-10(14(23)24)13(6-8)22-15(25)21-12-5-3-9(7-11(12)20)16(17,18)19/h2-7H,20H2,1H3,(H,23,24)(H2,21,22,25)

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InChIKey

InChI 1.03MGEJAPSNKAYTQE-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-({[2-amino-4-(trifluoromethyl)phenyl]carbamoyl}amino)-4-methylbenzoic acid
OpenEye OEToolkits 1.9.22-[[2-azanyl-4-(trifluoromethyl)phenyl]carbamoylamino]-4-methyl-benzoic acid

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PDB entries

Showing all 1 items

PDB-5e9q:
DENGUE 3 NS5 METHYLTRANSFERASE BOUND TO S-ADENOSYL METHIONINE AND MOLECULE BF174

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