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- ChemComp-S2U: ~{N}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]-2-(4-methoxyphenoxy... -

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Basic information

EntryDatabase: PDB chemical components / ID: S2U
NameName: ~{N}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]-2-(4-methoxyphenoxy)-2-methyl-propanamide

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Chemical information

Composition
Formula: C22H23N3O3S / Number of atoms: 52 / Formula weight: 409.501 / Formal charge: 0
Others

8bx0

Type: non-polymer / PDB classification: HETAIN / Three letter code: S2U / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8BX0
History
Create componentDec 9, 2022
Initial releaseAug 2, 2023
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 3.385COc1ccc(OC(C)(C)C(=O)Nc2cccc(c2)c3csc(c3)C(N)=N)cc1
OpenEye OEToolkits 3.1.0.0CC(C)(C(=O)Nc1cccc(c1)c2cc(sc2)C(=N)N)Oc3ccc(cc3)OC

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SMILES CANONICAL

CACTVS 3.385COc1ccc(OC(C)(C)C(=O)Nc2cccc(c2)c3csc(c3)C(N)=N)cc1
OpenEye OEToolkits 3.1.0.0[H]/N=C(\c1cc(cs1)c2cccc(c2)NC(=O)C(C)(C)Oc3ccc(cc3)OC)/N

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InChI

InChI 1.06InChI=1S/C22H23N3O3S/c1-22(2,28-18-9-7-17(27-3)8-10-18)21(26)25-16-6-4-5-14(11-16)15-12-19(20(23)24)29-13-15/h4-13H,1-3H3,(H3,23,24)(H,25,26)

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InChIKey

InChI 1.06ZQLNPUVERWATSL-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-8bx0:
fragment-linked stabilizer for ERa - 14-3-3 interaction (1074388)

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