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 2011-06-04 _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 Y N 18 FLG C10 C9 DOUB Y N 19 FLG C10 C11 SING Y N 20 FLG C9 C4 SING Y 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 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" FLG InChI InChI 1.03 "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)" FLG InChIKey InChI 1.03 VHJFQSRUDVDTEO-UHFFFAOYSA-N # 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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site FLG "Create component" 2003-02-07 EBI FLG "Modify aromatic_flag" 2011-06-04 RCSB FLG "Modify descriptor" 2011-06-04 RCSB #