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- ChemComp-BT9: 3-{[4-(trifluoromethyl)phenyl]amino}benzoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: BT9
NameName: 3-{[4-(trifluoromethyl)phenyl]amino}benzoic acid

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Chemical information

Composition
Formula: C14H10F3NO2 / Number of atoms: 30 / Formula weight: 281.23 / Formal charge: 0
Others

4dbu

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BT9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4DBU
History
Create componentJan 19, 2012
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / PubChem / PubChem_TPharma / 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 12.01FC(F)(F)c1ccc(cc1)Nc2cc(ccc2)C(=O)O
CACTVS 3.370OC(=O)c1cccc(Nc2ccc(cc2)C(F)(F)F)c1
OpenEye OEToolkits 1.7.6c1cc(cc(c1)Nc2ccc(cc2)C(F)(F)F)C(=O)O

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SMILES CANONICAL

CACTVS 3.370OC(=O)c1cccc(Nc2ccc(cc2)C(F)(F)F)c1
OpenEye OEToolkits 1.7.6c1cc(cc(c1)Nc2ccc(cc2)C(F)(F)F)C(=O)O

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InChI

InChI 1.03InChI=1S/C14H10F3NO2/c15-14(16,17)10-4-6-11(7-5-10)18-12-3-1-2-9(8-12)13(19)20/h1-8,18H,(H,19,20)

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InChIKey

InChI 1.03MDZIRNPRVJEHHX-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-{[4-(trifluoromethyl)phenyl]amino}benzoic acid
OpenEye OEToolkits 1.7.63-[[4-(trifluoromethyl)phenyl]amino]benzoic acid

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PDB entries

Showing all 1 items

PDB-4dbu:
Crystal structure of human 17beta-hydroxysteroid dehydrogenase type 5 (AKR1C3) in complex with NADP+ and 3-((4 -(trifluoromethyl)phenyl)amino)benzoic acid

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