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- ChemComp-NT5: [(2~{R},5~{R})-5-[(5-fluoranylpyridin-2-yl)oxymethyl]-2-methyl-pi... -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: NT5
NameName: [(2~{R},5~{R})-5-[(5-fluoranylpyridin-2-yl)oxymethyl]-2-methyl-piperidin-1-yl]-(5-methyl-2-pyrimidin-2-yl-phenyl)methanone
Commentantagonist*YM

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Chemical information

Composition
Formula: C24H25FN4O2 / Number of atoms: 56 / Formula weight: 420.479 / Formal charge: 0
Others

6tp6

Type: non-polymer / PDB classification: HETAIN / Three letter code: NT5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6TP6
History
Create componentDec 12, 2019
Initial releaseJan 1, 2020
External linksUniChem / ChemSpider / BindingDB / ChEMBL / ChemicalBook / CompTox / DrugBank / GtoPharmacology / 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 3.385C[CH]1CC[CH](COc2ccc(F)cn2)CN1C(=O)c3cc(C)ccc3c4ncccn4
OpenEye OEToolkits 2.0.7Cc1ccc(c(c1)C(=O)N2CC(CCC2C)COc3ccc(cn3)F)c4ncccn4

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SMILES CANONICAL

CACTVS 3.385C[C@@H]1CC[C@@H](COc2ccc(F)cn2)CN1C(=O)c3cc(C)ccc3c4ncccn4
OpenEye OEToolkits 2.0.7Cc1ccc(c(c1)C(=O)N2C[C@@H](CC[C@H]2C)COc3ccc(cn3)F)c4ncccn4

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InChI

InChI 1.03InChI=1S/C24H25FN4O2/c1-16-4-8-20(23-26-10-3-11-27-23)21(12-16)24(30)29-14-18(6-5-17(29)2)15-31-22-9-7-19(25)13-28-22/h3-4,7-13,17-18H,5-6,14-15H2,1-2H3/t17-,18-/m1/s1

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InChIKey

InChI 1.03NPFDWHQSDBWQLH-QZTJIDSGSA-N

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PDB entries

Showing all 1 items

PDB-6tp6:
Crystal structure of the Orexin-1 receptor in complex with filorexant

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