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- ChemComp-FJR: 2-azanylidene-N-(4-methylphenyl)-8-oxidanyl-chromene-3-carboxamide -

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Basic information

EntryDatabase: PDB chemical components / ID: FJR
NameName: 2-azanylidene-N-(4-methylphenyl)-8-oxidanyl-chromene-3-carboxamide
Synonyms: 8-hydroxy-2-imino-N-(p-tolyl)-2H-chromene-3-carboxamide

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Chemical information

Composition
Formula: C17H14N2O3 / Number of atoms: 36 / Formula weight: 294.305 / Formal charge: 0
Others

7c7g

Type: non-polymer / PDB classification: HETAIN / Three letter code: FJR / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7C7G
History
Create componentMay 27, 2020
Modify synonymsMay 28, 2020
Initial releaseSep 23, 2020
Modify synonymsMar 1, 2021
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 3.385Cc1ccc(NC(=O)C2=Cc3cccc(O)c3OC2=N)cc1
OpenEye OEToolkits 2.0.7Cc1ccc(cc1)NC(=O)C2=Cc3cccc(c3OC2=N)O

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SMILES CANONICAL

CACTVS 3.385Cc1ccc(NC(=O)C2=Cc3cccc(O)c3OC2=N)cc1
OpenEye OEToolkits 2.0.7[H]/N=C\1/C(=Cc2cccc(c2O1)O)C(=O)Nc3ccc(cc3)C

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InChI

InChI 1.03InChI=1S/C17H14N2O3/c1-10-5-7-12(8-6-10)19-17(21)13-9-11-3-2-4-14(20)15(11)22-16(13)18/h2-9,18,20H,1H3,(H,19,21)/b18-16-

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InChIKey

InChI 1.03SKZQOFVKMNLPBF-VLGSPTGOSA-N

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PDB entries

Showing all 1 items

PDB-7c7g:
Crystal structures of AKR1C3 ternary complex with NADP+ and the chromene derivative 2j

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