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- ChemComp-0BS: 2-(1,3-benzodioxol-5-yl)-~{N}-[(5-carbamimidoyl-3-phenyl-thiophen... -

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Basic information

EntryDatabase: PDB chemical components / ID: 0BS
NameName: 2-(1,3-benzodioxol-5-yl)-~{N}-[(5-carbamimidoyl-3-phenyl-thiophen-2-yl)methyl]ethanamide

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Chemical information

Composition
Formula: C21H19N3O3S / Number of atoms: 47 / Formula weight: 393.459 / Formal charge: 0
Others

7oqs

Type: non-polymer / PDB classification: HETAIN / Three letter code: 0BS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7OQS
History
Create componentJun 4, 2021
Initial releaseJun 22, 2022
External linksUniChem / ChemSpider / PubChem / 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)Cc2ccc3OCOc3c2)c(c1)c4ccccc4
OpenEye OEToolkits 2.0.7c1ccc(cc1)c2cc(sc2CNC(=O)Cc3ccc4c(c3)OCO4)C(=N)N

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SMILES CANONICAL

CACTVS 3.385NC(=N)c1sc(CNC(=O)Cc2ccc3OCOc3c2)c(c1)c4ccccc4
OpenEye OEToolkits 2.0.7[H]/N=C(/c1cc(c(s1)CNC(=O)Cc2ccc3c(c2)OCO3)c4ccccc4)\N

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InChI

InChI 1.03InChI=1S/C21H19N3O3S/c22-21(23)18-10-15(14-4-2-1-3-5-14)19(28-18)11-24-20(25)9-13-6-7-16-17(8-13)27-12-26-16/h1-8,10H,9,11-12H2,(H3,22,23)(H,24,25)

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InChIKey

InChI 1.03SEHSYDKIRJLARO-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7oqs:
Ternary complex of 14-3-3 sigma, Amot-p130 phosphopeptide, and WQ177

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