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- ChemComp-FLQ: N-[6-(ACETYLAMINO)HEXYL]-3',6'-DIHYDROXY-3-OXO-3H-SPIRO[2-BENZOFU... -

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Basic information

EntryDatabase: PDB chemical components / ID: FLQ
NameName: N-[6-(acetylamino)hexyl]-3',6'-dihydroxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-6-carboxamide
Synonyms: FLUORESCEIN ADDUCT

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Chemical information

Composition
Formula: C29H28N2O7 / Number of atoms: 66 / Formula weight: 516.542 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: FLQ
History
Create componentJan 23, 2006
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / PubChem / 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(NCCCCCCNC(=O)c5cc1c(C(=O)OC13c4ccc(O)cc4Oc2cc(O)ccc23)cc5)C
CACTVS 3.341CC(=O)NCCCCCCNC(=O)c1ccc2C(=O)OC3(c4ccc(O)cc4Oc5cc(O)ccc35)c2c1
OpenEye OEToolkits 1.5.0CC(=O)NCCCCCCNC(=O)c1ccc2c(c1)C3(c4ccc(cc4Oc5c3ccc(c5)O)O)OC2=O

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SMILES CANONICAL

CACTVS 3.341CC(=O)NCCCCCCNC(=O)c1ccc2C(=O)OC3(c4ccc(O)cc4Oc5cc(O)ccc35)c2c1
OpenEye OEToolkits 1.5.0CC(=O)NCCCCCCNC(=O)c1ccc2c(c1)C3(c4ccc(cc4Oc5c3ccc(c5)O)O)OC2=O

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InChI

InChI 1.03InChI=1S/C29H28N2O7/c1-17(32)30-12-4-2-3-5-13-31-27(35)18-6-9-21-24(14-18)29(38-28(21)36)22-10-7-19(33)15-25(22)37-26-16-20(34)8-11-23(26)29/h6-11,14-16,33-34H,2-5,12-13H2,1H3,(H,30,32)(H,31,35)

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InChIKey

InChI 1.03NYDPRVGMTFCAQC-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-[6-(acetylamino)hexyl]-3',6'-dihydroxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-6-carboxamide
OpenEye OEToolkits 1.5.0N-(6-acetamidohexyl)-3',6'-dihydroxy-1-oxo-spiro[2-benzofuran-3,9'-xanthene]-5-carboxamide

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PDB-2fdc:
Structural Basis of DNA Damage Recognition and Processing by UvrB: crystal structure of a UvrB/DNA complex

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