data_FGQ # _chem_comp.id FGQ _chem_comp.name "7-fluoranyl-5-(4-methylphenyl)sulfonyl-quinolin-8-ol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H12 F N O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-06-28 _chem_comp.pdbx_modified_date 2018-10-05 _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 317.335 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FGQ _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 6GY1 _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 FGQ C4 C1 C 0 1 Y N N 12.689 -6.271 -22.050 0.780 0.709 -0.465 C4 FGQ 1 FGQ C5 C2 C 0 1 Y N N 13.707 -5.644 -21.297 1.150 -0.645 -0.429 C5 FGQ 2 FGQ C6 C3 C 0 1 Y N N 14.924 -6.327 -21.034 2.362 -1.028 0.199 C6 FGQ 3 FGQ C8 C4 C 0 1 Y N N 15.747 -4.516 -19.844 1.962 -3.245 -0.302 C8 FGQ 4 FGQ C10 C5 C 0 1 Y N N 13.566 -4.345 -20.788 0.338 -1.640 -1.006 C10 FGQ 5 FGQ C13 C6 C 0 1 Y N N 10.230 -4.162 -20.184 -2.650 -0.647 -0.664 C13 FGQ 6 FGQ C15 C7 C 0 1 Y N N 8.911 -5.283 -18.482 -4.121 -0.492 1.219 C15 FGQ 7 FGQ C17 C8 C 0 1 Y N N 9.657 -6.541 -20.417 -2.481 1.210 0.837 C17 FGQ 8 FGQ C1 C9 C 0 1 Y N N 15.068 -7.620 -21.536 3.176 -0.034 0.778 C1 FGQ 9 FGQ C12 C10 C 0 1 Y N N 10.273 -5.373 -20.879 -2.046 0.539 -0.290 C12 FGQ 10 FGQ C14 C11 C 0 1 Y N N 9.536 -4.134 -18.976 -3.690 -1.161 0.089 C14 FGQ 11 FGQ C16 C12 C 0 1 Y N N 8.974 -6.482 -19.199 -3.513 0.691 1.596 C16 FGQ 12 FGQ C18 C13 C 0 1 N N N 8.175 -5.216 -17.180 -5.254 -1.052 2.039 C18 FGQ 13 FGQ C2 C14 C 0 1 Y N N 14.045 -8.223 -22.278 2.782 1.285 0.723 C2 FGQ 14 FGQ C3 C15 C 0 1 Y N N 12.853 -7.561 -22.543 1.587 1.647 0.104 C3 FGQ 15 FGQ C9 C16 C 0 1 Y N N 14.599 -3.775 -20.051 0.759 -2.938 -0.934 C9 FGQ 16 FGQ F21 F1 F 0 1 N N N 14.192 -9.461 -22.751 3.561 2.238 1.278 F21 FGQ 17 FGQ N7 N1 N 0 1 Y N N 15.927 -5.771 -20.321 2.715 -2.316 0.235 N7 FGQ 18 FGQ O19 O1 O 0 1 N N N 10.347 -6.347 -23.230 -0.798 2.607 -1.129 O19 FGQ 19 FGQ O20 O2 O 0 1 N N N 11.469 -4.079 -22.782 -0.757 0.516 -2.498 O20 FGQ 20 FGQ O22 O3 O 0 1 N N N 16.245 -8.313 -21.286 4.343 -0.375 1.387 O22 FGQ 21 FGQ S11 S1 S 0 1 N N N 11.145 -5.444 -22.414 -0.721 1.193 -1.250 S11 FGQ 22 FGQ H1 H1 H 0 1 N N N 16.545 -4.070 -19.270 2.282 -4.275 -0.253 H1 FGQ 23 FGQ H2 H2 H 0 1 N N N 12.658 -3.789 -20.968 -0.592 -1.385 -1.492 H2 FGQ 24 FGQ H3 H3 H 0 1 N N N 10.717 -3.279 -20.569 -2.313 -1.169 -1.548 H3 FGQ 25 FGQ H4 H4 H 0 1 N N N 9.708 -7.459 -20.983 -2.005 2.134 1.132 H4 FGQ 26 FGQ H5 H5 H 0 1 N N N 9.480 -3.213 -18.414 -4.165 -2.085 -0.207 H5 FGQ 27 FGQ H6 H6 H 0 1 N N N 8.492 -7.367 -18.810 -3.844 1.209 2.484 H6 FGQ 28 FGQ H7 H7 H 0 1 N N N 8.864 -5.455 -16.356 -4.854 -1.715 2.806 H7 FGQ 29 FGQ H8 H8 H 0 1 N N N 7.772 -4.202 -17.038 -5.798 -0.235 2.513 H8 FGQ 30 FGQ H9 H9 H 0 1 N N N 7.348 -5.941 -17.189 -5.930 -1.611 1.392 H9 FGQ 31 FGQ H10 H10 H 0 1 N N N 12.072 -8.037 -23.118 1.297 2.687 0.072 H10 FGQ 32 FGQ H11 H11 H 0 1 N N N 14.506 -2.777 -19.650 0.160 -3.725 -1.368 H11 FGQ 33 FGQ H12 H12 H 0 1 N N N 16.831 -7.768 -20.774 5.109 -0.377 0.796 H12 FGQ 34 # 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 FGQ O19 S11 DOUB N N 1 FGQ O20 S11 DOUB N N 2 FGQ F21 C2 SING N N 3 FGQ C3 C2 DOUB Y N 4 FGQ C3 C4 SING Y N 5 FGQ S11 C4 SING N N 6 FGQ S11 C12 SING N N 7 FGQ C2 C1 SING Y N 8 FGQ C4 C5 DOUB Y N 9 FGQ C1 O22 SING N N 10 FGQ C1 C6 DOUB Y N 11 FGQ C5 C6 SING Y N 12 FGQ C5 C10 SING Y N 13 FGQ C6 N7 SING Y N 14 FGQ C12 C17 DOUB Y N 15 FGQ C12 C13 SING Y N 16 FGQ C10 C9 DOUB Y N 17 FGQ C17 C16 SING Y N 18 FGQ N7 C8 DOUB Y N 19 FGQ C13 C14 DOUB Y N 20 FGQ C9 C8 SING Y N 21 FGQ C16 C15 DOUB Y N 22 FGQ C14 C15 SING Y N 23 FGQ C15 C18 SING N N 24 FGQ C8 H1 SING N N 25 FGQ C10 H2 SING N N 26 FGQ C13 H3 SING N N 27 FGQ C17 H4 SING N N 28 FGQ C14 H5 SING N N 29 FGQ C16 H6 SING N N 30 FGQ C18 H7 SING N N 31 FGQ C18 H8 SING N N 32 FGQ C18 H9 SING N N 33 FGQ C3 H10 SING N N 34 FGQ C9 H11 SING N N 35 FGQ O22 H12 SING N N 36 # 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 FGQ InChI InChI 1.03 "InChI=1S/C16H12FNO3S/c1-10-4-6-11(7-5-10)22(20,21)14-9-13(17)16(19)15-12(14)3-2-8-18-15/h2-9,19H,1H3" FGQ InChIKey InChI 1.03 VRULDRRQTAPONR-UHFFFAOYSA-N FGQ SMILES_CANONICAL CACTVS 3.385 "Cc1ccc(cc1)[S](=O)(=O)c2cc(F)c(O)c3ncccc23" FGQ SMILES CACTVS 3.385 "Cc1ccc(cc1)[S](=O)(=O)c2cc(F)c(O)c3ncccc23" FGQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1ccc(cc1)S(=O)(=O)c2cc(c(c3c2cccn3)O)F" FGQ SMILES "OpenEye OEToolkits" 2.0.6 "Cc1ccc(cc1)S(=O)(=O)c2cc(c(c3c2cccn3)O)F" # 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 FGQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "7-fluoranyl-5-(4-methylphenyl)sulfonyl-quinolin-8-ol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site FGQ "Create component" 2018-06-28 EBI FGQ "Initial release" 2018-10-10 RCSB #