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- ChemComp-SOI: ~{N}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]-4-(4-chloranylpheno... -

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Basic information

EntryDatabase: PDB chemical components / ID: SOI
NameName: ~{N}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]-4-(4-chloranylphenoxy)piperidine-4-carboxamide

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Chemical information

Composition
Formula: C23H23ClN4O2S / Number of atoms: 54 / Formula weight: 454.972 / Formal charge: 0
Others

8c0k

Type: non-polymer / PDB classification: HETAIN / Three letter code: SOI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8C0K
History
Create componentDec 19, 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(CCNCC3)Oc4ccc(Cl)cc4)c2
OpenEye OEToolkits 2.0.7c1cc(cc(c1)NC(=O)C2(CCNCC2)Oc3ccc(cc3)Cl)c4cc(sc4)C(=N)N

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SMILES CANONICAL

CACTVS 3.385NC(=N)c1scc(c1)c2cccc(NC(=O)C3(CCNCC3)Oc4ccc(Cl)cc4)c2
OpenEye OEToolkits 2.0.7[H]/N=C(/c1cc(cs1)c2cccc(c2)NC(=O)C3(CCNCC3)Oc4ccc(cc4)Cl)\N

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InChI

InChI 1.06InChI=1S/C23H23ClN4O2S/c24-17-4-6-19(7-5-17)30-23(8-10-27-11-9-23)22(29)28-18-3-1-2-15(12-18)16-13-20(21(25)26)31-14-16/h1-7,12-14,27H,8-11H2,(H3,25,26)(H,28,29)

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InChIKey

InChI 1.06CWBWQQLFHVBCFD-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-8c0k:
fragment-linked stabilizer for ERa - 14-3-3 interaction (1075302)

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