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- ChemComp-S1I: ~{N}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]-4,4-bis(fluoranyl)-... -

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Basic information

EntryDatabase: PDB chemical components / ID: S1I
NameName: ~{N}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]-4,4-bis(fluoranyl)-1-phenoxy-cyclohexane-1-carboxamide

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Chemical information

Composition
Formula: C24H23F2N3O2S / Number of atoms: 55 / Formula weight: 455.52 / Formal charge: 0
Others

8bxo

Type: non-polymer / PDB classification: HETAIN / Three letter code: S1I / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8BXO
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 3.385NC(=N)c1scc(c1)c2cccc(NC(=O)C3(CCC(F)(F)CC3)Oc4ccccc4)c2
OpenEye OEToolkits 3.1.0.0c1ccc(cc1)OC2(CCC(CC2)(F)F)C(=O)Nc3cccc(c3)c4cc(sc4)C(=N)N

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SMILES CANONICAL

CACTVS 3.385NC(=N)c1scc(c1)c2cccc(NC(=O)C3(CCC(F)(F)CC3)Oc4ccccc4)c2
OpenEye OEToolkits 3.1.0.0[H]/N=C(/c1cc(cs1)c2cccc(c2)NC(=O)C3(CCC(CC3)(F)F)Oc4ccccc4)\N

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InChI

InChI 1.06InChI=1S/C24H23F2N3O2S/c25-24(26)11-9-23(10-12-24,31-19-7-2-1-3-8-19)22(30)29-18-6-4-5-16(13-18)17-14-20(21(27)28)32-15-17/h1-8,13-15H,9-12H2,(H3,27,28)(H,29,30)

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InChIKey

InChI 1.06XJIKVAPKYYLZHB-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-8bxo:
fragment-linked stabilizer for ERa - 14-3-3 interaction (1075287)

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