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- ChemComp-2T1: 2-[({4-[2-(trifluoromethyl)phenyl]piperidin-1-yl}carbonyl)amino]b... -

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Basic information

EntryDatabase: PDB chemical components / ID: 2T1
NameName: 2-[({4-[2-(trifluoromethyl)phenyl]piperidin-1-yl}carbonyl)amino]benzoic acid

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Chemical information

Composition
Formula: C20H19F3N2O3 / Number of atoms: 47 / Formula weight: 392.372 / Formal charge: 0
Others

3fmz

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2T1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3FMZ
History
Create componentJan 5, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / ChemicalBook / DrugBank / GtoPharmacology / 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 10.04O=C(Nc1ccccc1C(=O)O)N3CCC(c2ccccc2C(F)(F)F)CC3
CACTVS 3.341OC(=O)c1ccccc1NC(=O)N2CCC(CC2)c3ccccc3C(F)(F)F
OpenEye OEToolkits 1.5.0c1ccc(c(c1)C2CCN(CC2)C(=O)Nc3ccccc3C(=O)O)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.341OC(=O)c1ccccc1NC(=O)N2CCC(CC2)c3ccccc3C(F)(F)F
OpenEye OEToolkits 1.5.0c1ccc(c(c1)C2CCN(CC2)C(=O)Nc3ccccc3C(=O)O)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C20H19F3N2O3/c21-20(22,23)16-7-3-1-5-14(16)13-9-11-25(12-10-13)19(28)24-17-8-4-2-6-15(17)18(26)27/h1-8,13H,9-12H2,(H,24,28)(H,26,27)

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InChIKey

InChI 1.03MEAQCLPMSVEOQF-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.042-[({4-[2-(trifluoromethyl)phenyl]piperidin-1-yl}carbonyl)amino]benzoic acid
OpenEye OEToolkits 1.5.02-[[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]carbonylamino]benzoic acid

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PDB entries

Showing all 2 items

PDB-3fmz:
Crystal Structure of Retinol-Binding Protein 4 (RBP4) in complex with non-retinoid ligand

PDB-6qba:
Crystal Structure of Retinol-Binding Protein 4 (RBP4) in complex with non-retinoid ligand A1120 and engineered binding scaffold

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