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- ChemComp-NRE: [(2~{S},5~{S})-2-[[(5-bromanylpyridin-2-yl)amino]methyl]-5-methyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: NRE
NameName: [(2~{S},5~{S})-2-[[(5-bromanylpyridin-2-yl)amino]methyl]-5-methyl-piperidin-1-yl]-(3-fluoranyl-2-methoxy-phenyl)methanone

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Chemical information

Composition
Formula: C20H23BrFN3O2 / Number of atoms: 50 / Formula weight: 436.318 / Formal charge: 0
Others

6tos

Type: non-polymer / PDB classification: HETAIN / Three letter code: NRE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6TOS
History
Create componentDec 11, 2019
Initial releaseJan 15, 2020
External linksUniChem / ChemSpider / BindingDB / ChEMBL / ChemicalBook / 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 3.385COc1c(F)cccc1C(=O)N2C[CH](C)CC[CH]2CNc3ccc(Br)cn3
OpenEye OEToolkits 2.0.7CC1CCC(N(C1)C(=O)c2cccc(c2OC)F)CNc3ccc(cn3)Br

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SMILES CANONICAL

CACTVS 3.385COc1c(F)cccc1C(=O)N2C[C@@H](C)CC[C@H]2CNc3ccc(Br)cn3
OpenEye OEToolkits 2.0.7C[C@H]1CC[C@H](N(C1)C(=O)c2cccc(c2OC)F)CNc3ccc(cn3)Br

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InChI

InChI 1.03InChI=1S/C20H23BrFN3O2/c1-13-6-8-15(11-24-18-9-7-14(21)10-23-18)25(12-13)20(26)16-4-3-5-17(22)19(16)27-2/h3-5,7,9-10,13,15H,6,8,11-12H2,1-2H3,(H,23,24)/t13-,15-/m0/s1

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InChIKey

InChI 1.03TWCRHJLMMAYSTE-ZFWWWQNUSA-N

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PDB entries

Showing all 1 items

PDB-6tos:
Crystal structure of the Orexin-1 receptor in complex with GSK1059865

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