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- ChemComp-GM9: 2-[3-[[(4-~{tert}-butylphenyl)methyl-pyridin-3-ylsulfonyl-amino]m... -

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Basic information

EntryDatabase: PDB chemical components / ID: GM9
NameName: 2-[3-[[(4-~{tert}-butylphenyl)methyl-pyridin-3-ylsulfonyl-amino]methyl]phenoxy]ethanoic acid

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Chemical information

Composition
Formula: C25H28N2O5S / Number of atoms: 61 / Formula weight: 468.565 / Formal charge: 0
Others

7cx4

Type: non-polymer / PDB classification: HETAIN / Three letter code: GM9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7CX4
History
Create componentSep 4, 2020
Initial releaseMay 5, 2021
External linksUniChem / ChemSpider / 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 3.385CC(C)(C)c1ccc(CN(Cc2cccc(OCC(O)=O)c2)[S](=O)(=O)c3cccnc3)cc1
OpenEye OEToolkits 2.0.7CC(C)(C)c1ccc(cc1)CN(Cc2cccc(c2)OCC(=O)O)S(=O)(=O)c3cccnc3

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SMILES CANONICAL

CACTVS 3.385CC(C)(C)c1ccc(CN(Cc2cccc(OCC(O)=O)c2)[S](=O)(=O)c3cccnc3)cc1
OpenEye OEToolkits 2.0.7CC(C)(C)c1ccc(cc1)CN(Cc2cccc(c2)OCC(=O)O)S(=O)(=O)c3cccnc3

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InChI

InChI 1.03InChI=1S/C25H28N2O5S/c1-25(2,3)21-11-9-19(10-12-21)16-27(33(30,31)23-8-5-13-26-15-23)17-20-6-4-7-22(14-20)32-18-24(28)29/h4-15H,16-18H2,1-3H3,(H,28,29)

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InChIKey

InChI 1.03WOHRHWDYFNWPNG-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7cx4:
Cryo-EM structure of the Evatanepag-bound EP2-Gs complex

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