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- ChemComp-FLG: FLUORESCEINYLTHIOUREIDO -

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Basic information

EntryDatabase: PDB chemical components / ID: FLG
NameName: fluoresceinylthioureido

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Chemical information

Composition
Formula: C23H18N2O5S / Number of atoms: 49 / Formula weight: 434.464 / Formal charge: 0
Others

1ocb

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: FLG / Ideal coordinates details: OpenEye/OEToolkits V1.4.2 / Model coordinates PDB-ID: 1OCB
History
Create componentFeb 7, 2003
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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 10.04S=C(NCC)Nc4ccc(C=1c3c(OC=2C=1C=CC(=O)C=2)cc(O)cc3)c(C(=O)O)c4
CACTVS 3.341CCNC(=S)Nc1ccc(c(c1)C(O)=O)C2=C3C=CC(=O)C=C3Oc4cc(O)ccc24
OpenEye OEToolkits 1.5.0CCNC(=S)Nc1ccc(c(c1)C(=O)O)C2=C3C=CC(=O)C=C3Oc4c2ccc(c4)O

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SMILES CANONICAL

CACTVS 3.341CCNC(=S)Nc1ccc(c(c1)C(O)=O)C2=C3C=CC(=O)C=C3Oc4cc(O)ccc24
OpenEye OEToolkits 1.5.0CCNC(=S)Nc1ccc(c(c1)C(=O)O)C2=C3C=CC(=O)C=C3Oc4c2ccc(c4)O

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InChI

InChI 1.03InChI=1S/C23H18N2O5S/c1-2-24-23(31)25-12-3-6-15(18(9-12)22(28)29)21-16-7-4-13(26)10-19(16)30-20-11-14(27)5-8-17(20)21/h3-11,26H,2H2,1H3,(H,28,29)(H2,24,25,31)

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InChIKey

InChI 1.03VHJFQSRUDVDTEO-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.045-[(ethylcarbamothioyl)amino]-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid
OpenEye OEToolkits 1.5.05-(ethylcarbamothioylamino)-2-(3-hydroxy-6-oxo-xanthen-9-yl)benzoic acid

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PDB entries

Showing all 1 items

PDB-1ocb:
Structure of the wild-type cellobiohydrolase Cel6A from Humicolas insolens in complex with a fluorescent substrate

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