Chemical Components in the PDB

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FLG : Summary

Code

FLG

One-letter code

X

Molecule name

FLUORESCEINYLTHIOUREIDO

Systematic names

ProgramVersionName
ACDLabs 10.04 5-[(ethylcarbamothioyl)amino]-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid
OpenEye OEToolkits 1.5.0 5-(ethylcarbamothioylamino)-2-(3-hydroxy-6-oxo-xanthen-9-yl)benzoic acid

Formula

C23 H18 N2 O5 S

Formal charge

0

Molecular weight

434.464 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 S=C(NCC)Nc4ccc(C=1c3c(OC=2C=1C=CC(=O)C=2)cc(O)cc3)c(C(=O)O)c4
SMILES CACTVS 3.341 CCNC(=S)Nc1ccc(c(c1)C(O)=O)C2=C3C=CC(=O)C=C3Oc4cc(O)ccc24
SMILES OpenEye OEToolkits 1.5.0 CCNC(=S)Nc1ccc(c(c1)C(=O)O)C2=C3C=CC(=O)C=C3Oc4c2ccc(c4)O
Canonical SMILES CACTVS 3.341 CCNC(=S)Nc1ccc(c(c1)C(O)=O)C2=C3C=CC(=O)C=C3Oc4cc(O)ccc24
Canonical SMILES OpenEye OEToolkits 1.5.0 CCNC(=S)Nc1ccc(c(c1)C(=O)O)C2=C3C=CC(=O)C=C3Oc4c2ccc(c4)O

IUPAC InChI

InChI=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)

IUPAC InChI key

VHJFQSRUDVDTEO-UHFFFAOYSA-N
FLG

wwPDB Information

Atom count

49 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-02-07

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned