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- ChemComp-JBO: 2-[[2-methyl-3-(trifluoromethyl)phenyl]amino]pyridine-3-carboxyli... -

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Basic information

EntryDatabase: PDB chemical components / ID: JBO
NameName: 2-[[2-methyl-3-(trifluoromethyl)phenyl]amino]pyridine-3-carboxylic acid
Commentantiinflammatory*YM

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Chemical information

Composition
Formula: C14H11F3N2O2 / Number of atoms: 32 / Formula weight: 296.245 / Formal charge: 0
Others

7erd

Type: non-polymer / PDB classification: HETAIN / Three letter code: JBO / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7ERD
History
Create componentMay 12, 2021
Initial releaseJan 19, 2022
External linksUniChem / ChemSpider / BindingDB / ChEBI / ChEMBL / ChemicalBook / CompTox / DrugBank / HMDB / Nikkaji / 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

CACTVS 3.385Cc1c(Nc2ncccc2C(O)=O)cccc1C(F)(F)F
OpenEye OEToolkits 2.0.7Cc1c(cccc1Nc2c(cccn2)C(=O)O)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.385Cc1c(Nc2ncccc2C(O)=O)cccc1C(F)(F)F
OpenEye OEToolkits 2.0.7Cc1c(cccc1Nc2c(cccn2)C(=O)O)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C14H11F3N2O2/c1-8-10(14(15,16)17)5-2-6-11(8)19-12-9(13(20)21)4-3-7-18-12/h2-7H,1H3,(H,18,19)(H,20,21)

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InChIKey

InChI 1.03NOOCSNJCXJYGPE-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7erd:
Crystal structure of human Biliverdin IX-beta reductase B with Flunixin Meglumin (FMG)

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