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- ChemComp-F5M: 5-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)-2-(6-hydroxy-3-oxo-3H-xa... -

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Basic information

EntryDatabase: PDB chemical components / ID: F5M
NameName: 5-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid
Synonyms: fluorescein-5-maleimide

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Chemical information

Composition
Formula: C24H13NO7 / Number of atoms: 45 / Formula weight: 427.363 / Formal charge: 0
Others

3m2j

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: F5M / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3M2J
History
Create componentApr 13, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / Nikkaji / PubChem / 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 12.01O=C1C=CC(=O)N1c5ccc(C=2c4c(OC=3C=2C=CC(=O)C=3)cc(O)cc4)c(C(=O)O)c5
CACTVS 3.370OC(=O)c1cc(ccc1C2=C3C=CC(=O)C=C3Oc4cc(O)ccc24)N5C(=O)C=CC5=O
OpenEye OEToolkits 1.7.0c1cc(c(cc1N2C(=O)C=CC2=O)C(=O)O)C3=C4C=CC(=O)C=C4Oc5c3ccc(c5)O

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SMILES CANONICAL

CACTVS 3.370OC(=O)c1cc(ccc1C2=C3C=CC(=O)C=C3Oc4cc(O)ccc24)N5C(=O)C=CC5=O
OpenEye OEToolkits 1.7.0c1cc(c(cc1N2C(=O)C=CC2=O)C(=O)O)C3=C4C=CC(=O)C=C4Oc5c3ccc(c5)O

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InChI

InChI 1.03InChI=1S/C24H13NO7/c26-13-2-5-16-19(10-13)32-20-11-14(27)3-6-17(20)23(16)15-4-1-12(9-18(15)24(30)31)25-21(28)7-8-22(25)29/h1-11,26H,(H,30,31)

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InChIKey

InChI 1.03HFBMFFXWMZRDIY-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid
OpenEye OEToolkits 1.7.05-(2,5-dioxopyrrol-1-yl)-2-(3-hydroxy-6-oxo-xanthen-9-yl)benzoic acid

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PDB entries

Showing all 1 items

PDB-3m2j:
Crystal Structure of fluorescein-labeled Class A -lactamase PenP

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