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- ChemComp-K65: ~{N}-[2-(5-carbamimidoylthiophen-3-yl)phenyl]prop-2-enamide -

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Basic information

EntryDatabase: PDB chemical components / ID: K65
NameName: ~{N}-[2-(5-carbamimidoylthiophen-3-yl)phenyl]prop-2-enamide

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Chemical information

Composition
Formula: C14H13N3OS / Number of atoms: 32 / Formula weight: 271.338 / Formal charge: 0
Others

6rjt
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: K65 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6RJT
History
Create componentApr 29, 2019
Initial releaseJun 17, 2020
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)c2ccccc2NC(=O)C=C
OpenEye OEToolkits 2.0.7C=CC(=O)Nc1ccccc1c2cc(sc2)C(=N)N

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SMILES CANONICAL

CACTVS 3.385NC(=N)c1scc(c1)c2ccccc2NC(=O)C=C
OpenEye OEToolkits 2.0.7[H]/N=C(\c1cc(cs1)c2ccccc2NC(=O)C=C)/N

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InChI

InChI 1.03InChI=1S/C14H13N3OS/c1-2-13(18)17-11-6-4-3-5-10(11)9-7-12(14(15)16)19-8-9/h2-8H,1H2,(H3,15,16)(H,17,18)

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InChIKey

InChI 1.03FAZZESJAJBOANK-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6sin:
Fragment AZ-020 binding at the p53pT387/14-3-3 sigma interface

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