data_FLG
# 
_chem_comp.id                                    FLG 
_chem_comp.name                                  FLUORESCEINYLTHIOUREIDO 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H18 N2 O5 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-02-07 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        434.464 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     FLG 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        "OpenEye/OEToolkits V1.4.2" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1OCB 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
FLG S1   S1   S 0 1 N N N -40.091 19.794 -34.330 8.251  -0.518 8.105  S1   FLG 1  
FLG C21  C21  C 0 1 N N N -38.499 20.493 -34.823 7.153  -1.521 7.498  C21  FLG 2  
FLG N1   N1   N 0 1 N N N -37.558 20.646 -33.883 5.809  -1.011 7.752  N1   FLG 3  
FLG C17  C17  C 0 1 Y N N -36.309 21.133 -34.164 4.663  -1.308 7.013  C17  FLG 4  
FLG C18  C18  C 0 1 Y N N -35.260 20.870 -33.286 4.753  -2.119 5.882  C18  FLG 5  
FLG C19  C19  C 0 1 Y N N -33.969 21.347 -33.560 3.608  -2.415 5.143  C19  FLG 6  
FLG C20  C20  C 0 1 N N N -32.818 21.079 -32.650 3.745  -3.267 3.968  C20  FLG 7  
FLG O4   O4   O 0 1 N N N -31.724 21.710 -32.839 4.766  -4.157 4.091  O4   FLG 8  
FLG O5   O5   O 0 1 N N N -32.965 20.237 -31.742 3.034  -3.213 2.962  O5   FLG 9  
FLG C16  C16  C 0 1 Y N N -36.074 21.895 -35.315 3.428  -0.793 7.406  C16  FLG 10 
FLG C15  C15  C 0 1 Y N N -34.789 22.371 -35.586 2.282  -1.089 6.667  C15  FLG 11 
FLG C14  C14  C 0 1 Y N N -33.742 22.095 -34.716 2.381  -1.898 5.541  C14  FLG 12 
FLG C10  C10  C 0 1 Y N N -32.399 22.647 -35.088 1.155  -2.188 4.787  C10  FLG 13 
FLG C9   C9   C 0 1 Y N N -31.453 21.882 -35.770 0.405  -3.275 5.113  C9   FLG 14 
FLG C4   C4   C 0 1 Y N N -30.236 22.470 -36.106 -0.828 -3.583 4.370  C4   FLG 15 
FLG O2   O2   O 0 1 Y N N -30.011 23.679 -35.806 -1.241 -2.767 3.326  O2   FLG 16 
FLG C5   C5   C 0 1 Y N N -29.274 21.735 -36.790 -1.580 -4.651 4.676  C5   FLG 17 
FLG C8   C8   C 0 1 Y N N -31.690 20.551 -36.094 0.777  -4.186 6.205  C8   FLG 18 
FLG C7   C7   C 0 1 Y N N -30.712 19.824 -36.756 0.040  -5.256 6.526  C7   FLG 19 
FLG C6   C6   C 0 1 Y N N -29.511 20.394 -37.121 -1.200 -5.566 5.779  C6   FLG 20 
FLG O3   O3   O 0 1 N N N -28.695 19.674 -37.778 -1.887 -6.541 6.061  O3   FLG 21 
FLG C11  C11  C 0 1 Y N N -32.065 23.983 -34.810 0.682  -1.335 3.667  C11  FLG 22 
FLG C3   C3   C 0 1 Y N N -30.814 24.452 -35.202 -0.493 -1.670 2.994  C3   FLG 23 
FLG C2   C2   C 0 1 Y N N -30.463 25.781 -34.903 -0.971 -0.892 1.935  C2   FLG 24 
FLG C12  C12  C 0 1 Y N N -32.938 24.847 -34.133 1.377  -0.188 3.249  C12  FLG 25 
FLG C13  C13  C 0 1 Y N N -32.597 26.151 -33.857 0.904  0.593  2.191  C13  FLG 26 
FLG C1   C1   C 0 1 Y N N -31.355 26.636 -34.230 -0.270 0.241  1.534  C1   FLG 27 
FLG O1   O1   O 0 1 N N N -31.092 27.910 -33.947 -0.731 1.001  0.504  O1   FLG 28 
FLG N2   N2   N 0 1 N N N ?       ?      ?       7.356  -2.852 8.045  N2   FLG 29 
FLG C22  C22  C 0 1 N N N ?       ?      ?       6.303  -3.542 8.751  C22  FLG 30 
FLG C23  C23  C 0 1 N N N ?       ?      ?       6.746  -4.897 9.187  C23  FLG 31 
FLG H18  H18  H 0 1 N N N -35.441 20.296 -32.389 5.718  -2.520 5.577  H18  FLG 32 
FLG H4   H4   H 0 1 N N N -31.083 21.433 -32.195 4.867  -4.734 3.305  H4   FLG 33 
FLG H16  H16  H 0 1 N N N -36.886 22.115 -35.993 3.345  -0.160 8.285  H16  FLG 34 
FLG H15  H15  H 0 1 N N N -34.609 22.956 -36.476 1.327  -0.679 6.987  H15  FLG 35 
FLG H5   H5   H 0 1 N N N -28.340 22.200 -37.068 -2.489 -4.880 4.131  H5   FLG 36 
FLG H8   H8   H 0 1 N N N -32.629 20.086 -35.832 1.677  -4.000 6.781  H8   FLG 37 
FLG H7   H7   H 0 1 N N N -30.896 18.786 -36.991 0.327  -5.919 7.335  H7   FLG 38 
FLG H2   H2   H 0 1 N N N -29.492 26.152 -35.195 -1.889 -1.171 1.424  H2   FLG 39 
FLG H12  H12  H 0 1 N N N -33.904 24.479 -33.820 2.299  0.119  3.738  H12  FLG 40 
FLG H13  H13  H 0 1 N N N -33.298 26.796 -33.349 1.461  1.475  1.886  H13  FLG 41 
FLG H221 1H22 H 0 0 N N N ?       ?      ?       6.027  -2.932 9.617  H221 FLG 42 
FLG H222 2H22 H 0 0 N N N ?       ?      ?       5.442  -3.612 8.081  H222 FLG 43 
FLG H231 1H23 H 0 0 N N N ?       ?      ?       7.007  -5.519 8.324  H231 FLG 44 
FLG H232 2H23 H 0 0 N N N ?       ?      ?       7.609  -4.829 9.858  H232 FLG 45 
FLG H233 3H23 H 0 0 N N N ?       ?      ?       5.934  -5.397 9.729  H233 FLG 46 
FLG HN1  HN1  H 0 1 N N N ?       ?      ?       8.303  -3.211 8.103  HN1  FLG 47 
FLG HO1  HO1  H 0 1 N N N -31.029 28.019 -33.005 -0.124 0.949  -0.252 HO1  FLG 48 
FLG HN2  HN2  H 0 1 N N N -37.775 20.395 -32.940 5.710  -0.412 8.577  HN2  FLG 49 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
FLG S1  C21  DOUB N N 1  
FLG C21 N2   SING N N 2  
FLG C21 N1   SING N N 3  
FLG N1  C17  SING N N 4  
FLG C17 C18  SING Y N 5  
FLG C17 C16  DOUB Y N 6  
FLG C18 C19  DOUB Y N 7  
FLG C18 H18  SING N N 8  
FLG C19 C20  SING N N 9  
FLG C19 C14  SING Y N 10 
FLG C20 O4   SING N N 11 
FLG C20 O5   DOUB N N 12 
FLG O4  H4   SING N N 13 
FLG C16 C15  SING Y N 14 
FLG C16 H16  SING N N 15 
FLG C15 C14  DOUB Y N 16 
FLG C15 H15  SING N N 17 
FLG C14 C10  SING N N 18 
FLG C10 C9   DOUB Y N 19 
FLG C10 C11  SING Y N 20 
FLG C9  C4   SING N N 21 
FLG C9  C8   SING Y N 22 
FLG C4  O2   SING Y N 23 
FLG C4  C5   DOUB Y N 24 
FLG O2  C3   SING Y N 25 
FLG C5  C6   SING Y N 26 
FLG C5  H5   SING N N 27 
FLG C8  C7   DOUB Y N 28 
FLG C8  H8   SING N N 29 
FLG C7  C6   SING Y N 30 
FLG C7  H7   SING N N 31 
FLG C6  O3   DOUB N N 32 
FLG C11 C3   DOUB Y N 33 
FLG C11 C12  SING Y N 34 
FLG C3  C2   SING Y N 35 
FLG C2  C1   DOUB Y N 36 
FLG C2  H2   SING N N 37 
FLG C12 C13  DOUB Y N 38 
FLG C12 H12  SING N N 39 
FLG C13 C1   SING Y N 40 
FLG C13 H13  SING N N 41 
FLG C1  O1   SING N N 42 
FLG N2  C22  SING N N 43 
FLG C22 C23  SING N N 44 
FLG C22 H221 SING N N 45 
FLG C22 H222 SING N N 46 
FLG C23 H231 SING N N 47 
FLG C23 H232 SING N N 48 
FLG C23 H233 SING N N 49 
FLG HN1 N2   SING N N 50 
FLG HO1 O1   SING N N 51 
FLG HN2 N1   SING N N 52 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
FLG 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                                                                                                              
FLG InChI            InChI                1.02b InChI=1/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)/f/h24-25,28H 
FLG InChIKey         InChI                1.02b VHJFQSRUDVDTEO-ZYBQDSMOCV                                                                                                                                                  
FLG SMILES_CANONICAL CACTVS               3.341 CCNC(=S)Nc1ccc(c(c1)C(O)=O)C2=C3C=CC(=O)C=C3Oc4cc(O)ccc24                                                                                                                  
FLG SMILES           CACTVS               3.341 CCNC(=S)Nc1ccc(c(c1)C(O)=O)C2=C3C=CC(=O)C=C3Oc4cc(O)ccc24                                                                                                                  
FLG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCNC(=S)Nc1ccc(c(c1)C(=O)O)C2=C3C=CC(=O)C=C3Oc4c2ccc(c4)O                                                                                                                  
FLG SMILES           "OpenEye OEToolkits" 1.5.0 CCNC(=S)Nc1ccc(c(c1)C(=O)O)C2=C3C=CC(=O)C=C3Oc4c2ccc(c4)O                                                                                                                  
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
FLG "SYSTEMATIC NAME" ACDLabs              10.04 "5-[(ethylcarbamothioyl)amino]-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid" 
FLG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "5-(ethylcarbamothioylamino)-2-(3-hydroxy-6-oxo-xanthen-9-yl)benzoic acid"      
# 
