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- ChemComp-7MA: N-ethyl-2-[(6-methoxypyridin-3-yl)-(2-methylphenyl)sulfonyl-amino... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7MA
NameName: N-ethyl-2-[(6-methoxypyridin-3-yl)-(2-methylphenyl)sulfonyl-amino]-N-(pyridin-3-ylmethyl)ethanamide
Commentantagonist*YM

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Chemical information

Composition
Formula: C23H26N4O4S / Number of atoms: 58 / Formula weight: 454.542 / Formal charge: 0
Others

5wqc

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 7MA / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5WQC
History
Create componentNov 30, 2016
Initial releaseNov 29, 2017
External linksUniChem / ChemSpider / BindingDB / ChEMBL / ChemicalBook / GtoPharmacology / 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 3.385CCN(Cc1cccnc1)C(=O)CN(c2ccc(OC)nc2)[S](=O)(=O)c3ccccc3C
OpenEye OEToolkits 2.0.6CCN(Cc1cccnc1)C(=O)CN(c2ccc(nc2)OC)S(=O)(=O)c3ccccc3C

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SMILES CANONICAL

CACTVS 3.385CCN(Cc1cccnc1)C(=O)CN(c2ccc(OC)nc2)[S](=O)(=O)c3ccccc3C
OpenEye OEToolkits 2.0.6CCN(Cc1cccnc1)C(=O)CN(c2ccc(nc2)OC)S(=O)(=O)c3ccccc3C

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InChI

InChI 1.03InChI=1S/C23H26N4O4S/c1-4-26(16-19-9-7-13-24-14-19)23(28)17-27(20-11-12-22(31-3)25-15-20)32(29,30)21-10-6-5-8-18(21)2/h5-15H,4,16-17H2,1-3H3

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InChIKey

InChI 1.03KJPHTXTWFHVJIG-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6~{N}-ethyl-2-[(6-methoxypyridin-3-yl)-(2-methylphenyl)sulfonyl-amino]-~{N}-(pyridin-3-ylmethyl)ethanamide

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PDB entries

Showing all 4 items

PDB-5wqc:
Crystal structure of human orexin 2 receptor bound to the selective antagonist EMPA determined by the synchrotron light source at SPring-8.

PDB-5ws3:
Crystal structures of human orexin 2 receptor bound to the selective antagonist EMPA determined by serial femtosecond crystallography at SACLA

PDB-6tod:
Crystal structure of the Orexin-1 receptor in complex with EMPA

PDB-6tpg:
Crystal structure of the Orexin-2 receptor in complex with EMPA at 2.74 A resolution

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