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- ChemComp-3B8: 2-amino-7-fluoro-5-oxo-5H-chromeno[2,3-b]pyridine-3-carboxamide -

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Basic information

EntryDatabase: PDB chemical components / ID: 3B8
NameName: 2-amino-7-fluoro-5-oxo-5H-chromeno[2,3-b]pyridine-3-carboxamide
Synonyms: 2-Amino-6-fluoro-10-oxo-10H-9-oxa-1-aza-anthracene-3-carboxylic acid amide

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Chemical information

Composition
Formula: C13H8FN3O3 / Number of atoms: 28 / Formula weight: 273.219 / Formal charge: 0
Others

3ba8

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3B8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3BA8
History
Create componentNov 20, 2007
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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

ACDLabs 10.04Fc2cc1C(=O)c3cc(c(nc3Oc1cc2)N)C(=O)N
CACTVS 3.341NC(=O)c1cc2C(=O)c3cc(F)ccc3Oc2nc1N
OpenEye OEToolkits 1.5.0c1cc2c(cc1F)C(=O)c3cc(c(nc3O2)N)C(=O)N

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SMILES CANONICAL

CACTVS 3.341NC(=O)c1cc2C(=O)c3cc(F)ccc3Oc2nc1N
OpenEye OEToolkits 1.5.0c1cc2c(cc1F)C(=O)c3cc(c(nc3O2)N)C(=O)N

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InChI

InChI 1.03InChI=1S/C13H8FN3O3/c14-5-1-2-9-6(3-5)10(18)7-4-8(12(16)19)11(15)17-13(7)20-9/h1-4H,(H2,15,17)(H2,16,19)

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InChIKey

InChI 1.03GCHMLYYPYFXLQB-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.042-amino-7-fluoro-5-oxo-5H-chromeno[2,3-b]pyridine-3-carboxamide
OpenEye OEToolkits 1.5.02-amino-7-fluoro-5-oxo-chromeno[3,2-e]pyridine-3-carboxamide

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PDB entries

Showing all 1 items

PDB-3ba8:
Structural Basis for the Inhibition of Bacterial NAD+ Dependent DNA Ligase

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