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- ChemComp-09W: ~{N}-[(5-carbamimidoyl-3-phenyl-thiophen-2-yl)methyl]-2,3-dihydro... -

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Basic information

EntryDatabase: PDB chemical components / ID: 09W
NameName: ~{N}-[(5-carbamimidoyl-3-phenyl-thiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran-7-carboxamide

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Chemical information

Composition
Formula: C21H19N3O2S / Number of atoms: 46 / Formula weight: 377.459 / Formal charge: 0
Others

7or5

Type: non-polymer / PDB classification: HETAIN / Three letter code: 09W / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7OR5
History
Create componentJun 3, 2021
Initial releaseJun 22, 2022
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)c1sc(CNC(=O)c2cccc3CCOc23)c(c1)c4ccccc4
OpenEye OEToolkits 2.0.7c1ccc(cc1)c2cc(sc2CNC(=O)c3cccc4c3OCC4)C(=N)N

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SMILES CANONICAL

CACTVS 3.385NC(=N)c1sc(CNC(=O)c2cccc3CCOc23)c(c1)c4ccccc4
OpenEye OEToolkits 2.0.7[H]/N=C(/c1cc(c(s1)CNC(=O)c2cccc3c2OCC3)c4ccccc4)\N

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InChI

InChI 1.03InChI=1S/C21H19N3O2S/c22-20(23)17-11-16(13-5-2-1-3-6-13)18(27-17)12-24-21(25)15-8-4-7-14-9-10-26-19(14)15/h1-8,11H,9-10,12H2,(H3,22,23)(H,24,25)

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InChIKey

InChI 1.03RQRHDWNYROBPKE-UHFFFAOYSA-N

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PDB entries

Showing all 5 items

PDB-7oq7:
Ternary complex of 14-3-3 sigma, Estrogen Receptor alfa phosphopeptide, and WQ162

PDB-7oqa:
Ternary complex of 14-3-3 sigma, Pin1pS72 phosphopeptide, and WQ162

PDB-7oqj:
Ternary complex of 14-3-3 sigma, Amot-p130 phosphopeptide, and WQ162

PDB-7or5:
Ternary complex of 14-3-3 sigma, NotchpS1917 phosphopeptide, and WQ162

PDB-7org:
Ternary complex of 14-3-3 sigma, p27pT198 phosphopeptide, and WQ162

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