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- ChemComp-RY0: ~{N}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]-1-(4-chloranylpheno... -

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Basic information

EntryDatabase: PDB chemical components / ID: RY0
NameName: ~{N}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]-1-(4-chloranylphenoxy)cyclobutane-1-carboxamide

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Chemical information

Composition
Formula: C22H20ClN3O2S / Number of atoms: 49 / Formula weight: 425.931 / Formal charge: 0
Others

8bye

Type: non-polymer / PDB classification: HETAIN / Three letter code: RY0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8BYE
History
Create componentDec 9, 2022
Other modificationDec 13, 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(CCC3)Oc4ccc(Cl)cc4)c2
OpenEye OEToolkits 3.1.0.0c1cc(cc(c1)NC(=O)C2(CCC2)Oc3ccc(cc3)Cl)c4cc(sc4)C(=N)N

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SMILES CANONICAL

CACTVS 3.385NC(=N)c1scc(c1)c2cccc(NC(=O)C3(CCC3)Oc4ccc(Cl)cc4)c2
OpenEye OEToolkits 3.1.0.0[H]/N=C(\c1cc(cs1)c2cccc(c2)NC(=O)C3(CCC3)Oc4ccc(cc4)Cl)/N

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InChI

InChI 1.06InChI=1S/C22H20ClN3O2S/c23-16-5-7-18(8-6-16)28-22(9-2-10-22)21(27)26-17-4-1-3-14(11-17)15-12-19(20(24)25)29-13-15/h1,3-8,11-13H,2,9-10H2,(H3,24,25)(H,26,27)

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InChIKey

InChI 1.06RSYXQFCNAHJFNA-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-8bye:
fragment-linked stabilizer for ERa - 14-3-3 interaction (1075313)

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