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- ChemComp-K6T: 5-[(3-aminophenyl)amino]-4-phenyl-thiophene-2-carboximidamide -

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Basic information

EntryDatabase: PDB chemical components / ID: K6T
NameName: 5-[(3-aminophenyl)amino]-4-phenyl-thiophene-2-carboximidamide

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Chemical information

Composition
Formula: C17H16N4S / Number of atoms: 38 / Formula weight: 308.401 / Formal charge: 0
Others

6rki

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: K6T / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6RKI
History
Create componentApr 30, 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)c1sc(Nc2cccc(N)c2)c(c1)c3ccccc3
OpenEye OEToolkits 2.0.7c1ccc(cc1)c2cc(sc2Nc3cccc(c3)N)C(=N)N

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SMILES CANONICAL

CACTVS 3.385NC(=N)c1sc(Nc2cccc(N)c2)c(c1)c3ccccc3
OpenEye OEToolkits 2.0.7[H]/N=C(\c1cc(c(s1)Nc2cccc(c2)N)c3ccccc3)/N

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InChI

InChI 1.03InChI=1S/C17H16N4S/c18-12-7-4-8-13(9-12)21-17-14(10-15(22-17)16(19)20)11-5-2-1-3-6-11/h1-10,21H,18H2,(H3,19,20)

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InChIKey

InChI 1.03LZGYXCFYIGRPJS-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6rki:
Fragment AZ-023 binding at the p53pT387/14-3-3 sigma interface

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