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- ChemComp-YP4: N-[(1R)-1-(naphthalen-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]pr... -

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Basic information

EntryDatabase: PDB chemical components / ID: YP4
NameName: N-[(1R)-1-(naphthalen-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine
Commentmedication*YM

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Chemical information

Composition
Formula: C22H22F3N / Number of atoms: 48 / Formula weight: 357.412 / Formal charge: 0
Others

7m3f

Type: non-polymer / PDB classification: HETAIN / Three letter code: YP4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7M3F
History
Create componentMar 18, 2021
Initial releaseJun 30, 2021
External linksUniChem / ChemSpider / BindingDB / ChEBI / ChEMBL / ChemicalBook / CompTox / DailyMed / DrugBank / GtoPharmacology / 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

ACDLabs 12.01FC(F)(F)c1cccc(CCCNC(C)c2cccc3ccccc32)c1
CACTVS 3.385C[CH](NCCCc1cccc(c1)C(F)(F)F)c2cccc3ccccc23
OpenEye OEToolkits 2.0.7CC(c1cccc2c1cccc2)NCCCc3cccc(c3)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.385C[C@@H](NCCCc1cccc(c1)C(F)(F)F)c2cccc3ccccc23
OpenEye OEToolkits 2.0.7C[C@H](c1cccc2c1cccc2)NCCCc3cccc(c3)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C22H22F3N/c1-16(20-13-5-10-18-9-2-3-12-21(18)20)26-14-6-8-17-7-4-11-19(15-17)22(23,24)25/h2-5,7,9-13,15-16,26H,6,8,14H2,1H3/t16-/m1/s1

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InChIKey

InChI 1.03VDHAWDNDOKGFTD-MRXNPFEDSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(1R)-1-(naphthalen-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine
OpenEye OEToolkits 2.0.7~{N}-[(1~{R})-1-naphthalen-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine

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PDB entries

Showing all 6 items

PDB-7m3f:
Asymmetric Activation of the Calcium Sensing Receptor Homodimer

PDB-8szf:
Cryo-EM structure of cinacalcet-bound active-state human calcium-sensing receptor CaSR in lipid nanodiscs

PDB-8szg:
Cryo-EM structure of cinacalcet-bound human calcium-sensing receptor CaSR-Gq complex in lipid nanodiscs

PDB-8szh:
Cryo-EM structure of cinacalcet-bound human calcium-sensing receptor CaSR-Gi complex in lipid nanodiscs

PDB-8wpg:
Human calcium-sensing receptor bound with cinacalcet in detergent

PDB-8wpu:
Human calcium-sensing receptor(CaSR) bound to cinacalcet in complex with Gq protein

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