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- ChemComp-1FJ: ~{N}-(2,3-dimethylphenyl)-7-oxidanylidene-12-sulfanylidene-5,11-d... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1FJ
NameName: ~{N}-(2,3-dimethylphenyl)-7-oxidanylidene-12-sulfanylidene-5,11-dithia-1,8-diazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),3,9-triene-10-carboxamide

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Chemical information

Composition
Formula: C17H13N3O2S3 / Number of atoms: 38 / Formula weight: 387.499 / Formal charge: 0
Others

4iph

Type: non-polymer / PDB classification: HETAIN / Three letter code: 1FJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4IPH
History
Create componentJan 16, 2013
Initial releaseSep 11, 2013
Modify formulaFeb 12, 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 3.385Cc1cccc(NC(=O)C2=C3NC(=O)c4sccc4N3C(=S)S2)c1C
OpenEye OEToolkits 2.0.7Cc1cccc(c1C)NC(=O)C2=C3NC(=O)c4c(ccs4)N3C(=S)S2

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SMILES CANONICAL

CACTVS 3.385Cc1cccc(NC(=O)C2=C3NC(=O)c4sccc4N3C(=S)S2)c1C
OpenEye OEToolkits 2.0.7Cc1cccc(c1C)NC(=O)C2=C3NC(=O)c4c(ccs4)N3C(=S)S2

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InChI

InChI 1.03InChI=1S/C17H13N3O2S3/c1-8-4-3-5-10(9(8)2)18-16(22)13-14-19-15(21)12-11(6-7-24-12)20(14)17(23)25-13/h3-7H,1-2H3,(H,18,22)(H,19,21)

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InChIKey

InChI 1.03OGJLQYYUYMBXNU-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-4iph:
Structure of N-terminal domain of RPA70 in complex with VU079104 inhibitor

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