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- ChemComp-AFF: 2-ACETYLAMINOFLUORENE-3-YL -

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Basic information

EntryDatabase: PDB chemical components / ID: AFF
NameName: 2-acetylaminofluorene-3-yl

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Chemical information

Composition
Formula: C15H13NO / Number of atoms: 30 / Formula weight: 223.27 / Formal charge: 0
Others

2ge2

Type: DNA LINKING / PDB classification: HETAIN / One letter code: N / Three letter code: AFF / Model coordinates PDB-ID: 2GE2
History
Create componentMar 27, 2006
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / HMDB / KEGG_Ligand / NMRShiftDB / Nikkaji / PubChem / PubChem_TPharma / Rhea / SureChEMBL / ZINC / 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 10.04O=C(Nc3ccc2c1ccccc1Cc2c3)C
CACTVS 3.341CC(=O)Nc1ccc2c(Cc3ccccc23)c1
OpenEye OEToolkits 1.5.0CC(=O)Nc1ccc-2c(c1)Cc3c2cccc3

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SMILES CANONICAL

CACTVS 3.341CC(=O)Nc1ccc2c(Cc3ccccc23)c1
OpenEye OEToolkits 1.5.0CC(=O)Nc1ccc-2c(c1)Cc3c2cccc3

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InChI

InChI 1.03InChI=1S/C15H13NO/c1-10(17)16-13-6-7-15-12(9-13)8-11-4-2-3-5-14(11)15/h2-7,9H,8H2,1H3,(H,16,17)

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InChIKey

InChI 1.03CZIHNRWJTSTCEX-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-9H-fluoren-2-ylacetamide
OpenEye OEToolkits 1.5.0N-(9H-fluoren-2-yl)ethanamide

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PDB entries

Showing all 1 items

PDB-2ge2:
Solution structure of the Duplex DNA Containing the 3-(Deoxyguanosin-N2-yl)-2-Acetoaminofluorene

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