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- ChemComp-S3I: ~{N}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]-2-(4-ethanoylphenox... -

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Basic information

EntryDatabase: PDB chemical components / ID: S3I
NameName: ~{N}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]-2-(4-ethanoylphenoxy)-2-methyl-propanamide

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Chemical information

Composition
Formula: C23H23N3O3S / Number of atoms: 53 / Formula weight: 421.512 / Formal charge: 0
Others

8bwz

Type: non-polymer / PDB classification: HETAIN / Three letter code: S3I / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8BWZ
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 3.385CC(=O)c1ccc(OC(C)(C)C(=O)Nc2cccc(c2)c3csc(c3)C(N)=N)cc1
OpenEye OEToolkits 3.1.0.0CC(=O)c1ccc(cc1)OC(C)(C)C(=O)Nc2cccc(c2)c3cc(sc3)C(=N)N

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SMILES CANONICAL

CACTVS 3.385CC(=O)c1ccc(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)C(=O)C)/N

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InChI

InChI 1.06InChI=1S/C23H23N3O3S/c1-14(27)15-7-9-19(10-8-15)29-23(2,3)22(28)26-18-6-4-5-16(11-18)17-12-20(21(24)25)30-13-17/h4-13H,1-3H3,(H3,24,25)(H,26,28)

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InChIKey

InChI 1.06FIJPVTLSUVVZPW-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-8bwz:
fragment-linked stabilizer for ERa - 14-3-3 interaction (1074393)

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