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- ChemComp-FL1: 5-{[({2-[4-(AMINOSULFONYL)PHENYL]ETHYL}AMINO)CARBONOTHIOYL]AMINO}... -

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Basic information

EntryDatabase: PDB chemical components / ID: FL1
NameName: 5-{[({2-[4-(aminosulfonyl)phenyl]ethyl}amino)carbonothioyl]amino}-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid
Synonyms: (4-SULFAMOYLPHENYLETHYLTHIOUREIDO)FLUORESCEIN

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Chemical information

Composition
Formula: C29H23N3O7S2 / Number of atoms: 64 / Formula weight: 589.639 / Formal charge: 0
Others

2f14

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: FL1 / Model coordinates PDB-ID: 2F14
History
Create componentNov 18, 2005
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
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 10.04O=S(=O)(N)c1ccc(cc1)CCNC(=S)Nc5ccc(C=2c4c(OC=3C=2C=CC(=O)C=3)cc(O)cc4)c(C(=O)O)c5
CACTVS 3.341N[S](=O)(=O)c1ccc(CCNC(=S)Nc2ccc(c(c2)C(O)=O)C3=C4C=CC(=O)C=C4Oc5cc(O)ccc35)cc1
OpenEye OEToolkits 1.5.0c1cc(ccc1CCNC(=S)Nc2ccc(c(c2)C(=O)O)C3=C4C=CC(=O)C=C4Oc5c3ccc(c5)O)S(=O)(=O)N

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SMILES CANONICAL

CACTVS 3.341N[S](=O)(=O)c1ccc(CCNC(=S)Nc2ccc(c(c2)C(O)=O)C3=C4C=CC(=O)C=C4Oc5cc(O)ccc35)cc1
OpenEye OEToolkits 1.5.0c1cc(ccc1CCNC(=S)Nc2ccc(c(c2)C(=O)O)C3=C4C=CC(=O)C=C4Oc5c3ccc(c5)O)S(=O)(=O)N

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InChI

InChI 1.03InChI=1S/C29H23N3O7S2/c30-41(37,38)20-6-1-16(2-7-20)11-12-31-29(40)32-17-3-8-21(24(13-17)28(35)36)27-22-9-4-18(33)14-25(22)39-26-15-19(34)5-10-23(26)27/h1-10,13-15,33H,11-12H2,(H,35,36)(H2,30,37,38)(H2,31,32,40)

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InChIKey

InChI 1.03ZXJGFVGTIKDQMI-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.042-(6-hydroxy-3-oxo-3H-xanthen-9-yl)-5-({[2-(4-sulfamoylphenyl)ethyl]carbamothioyl}amino)benzoic acid
OpenEye OEToolkits 1.5.02-(3-hydroxy-6-oxo-xanthen-9-yl)-5-[2-(4-sulfamoylphenyl)ethylcarbamothioylamino]benzoic acid

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PDB entries

Showing all 1 items

PDB-2f14:
Tne Crystal Structure of the Human Carbonic Anhydrase II in Complex with a Fluorescent Inhibitor

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