data_5DQ # _chem_comp.id 5DQ _chem_comp.name "N-CYCLOPENTYL-2-[4-(TRIFLUOROMETHYL)PHENYL]-3H-IMIDAZO[4,5-B]PYRIDINE-7-SULFONAMIDE" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H17 F3 N4 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-03-08 _chem_comp.pdbx_modified_date 2015-05-08 _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 410.413 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5DQ _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 5ALS _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 5DQ C1 C1 C 0 1 Y N N 17.599 9.438 14.884 -3.243 -1.226 0.938 C1 5DQ 1 5DQ C5 C5 C 0 1 Y N N 18.177 11.809 14.694 -2.493 0.413 -0.667 C5 5DQ 2 5DQ C2 C2 C 0 1 Y N N 18.440 9.001 13.903 -4.528 -0.738 0.827 C2 5DQ 3 5DQ C4 C4 C 0 1 Y N N 19.082 11.522 13.657 -3.783 0.892 -0.769 C4 5DQ 4 5DQ C13 C13 C 0 1 Y N N 14.130 11.928 20.290 3.516 -2.362 0.280 C13 5DQ 5 5DQ C14 C14 C 0 1 Y N N 14.141 13.231 19.632 2.983 -3.261 1.191 C14 5DQ 6 5DQ C6 C6 C 0 1 Y N N 17.382 10.806 15.347 -2.214 -0.653 0.190 C6 5DQ 7 5DQ C3 C3 C 0 1 Y N N 19.218 10.088 13.252 -4.798 0.319 -0.025 C3 5DQ 8 5DQ C10 C10 C 0 1 Y N N 15.529 11.112 18.249 1.339 -1.439 0.010 C10 5DQ 9 5DQ C12 C12 C 0 1 Y N N 14.848 10.778 19.585 2.687 -1.433 -0.324 C12 5DQ 10 5DQ C9 C9 C 0 1 Y N N 15.395 12.433 17.835 0.862 -2.379 0.942 C9 5DQ 11 5DQ C7 C7 C 0 1 Y N N 16.570 11.193 16.404 -0.834 -1.171 0.305 C7 5DQ 12 5DQ C22 C22 C 0 1 N N N 10.307 8.551 19.038 4.068 3.233 2.164 C22 5DQ 13 5DQ C23 C23 C 0 1 N N N 10.555 8.536 17.551 5.244 3.477 1.197 C23 5DQ 14 5DQ C21 C21 C 0 1 N N N 11.327 9.348 19.785 3.008 2.508 1.298 C21 5DQ 15 5DQ C24 C24 C 0 1 N N N 11.954 8.715 17.437 5.119 2.427 0.079 C24 5DQ 16 5DQ C20 C20 C 0 1 N N N 12.433 9.268 18.784 3.871 1.581 0.406 C20 5DQ 17 5DQ C25 C25 C 0 1 N N N 20.172 9.787 12.162 -6.205 0.847 -0.142 C25 5DQ 18 5DQ N15 N15 N 0 1 Y N N 14.731 13.523 18.433 1.704 -3.252 1.495 N15 5DQ 19 5DQ N11 N11 N 0 1 Y N N 16.283 10.443 17.278 0.248 -0.688 -0.378 N11 5DQ 20 5DQ N8 N8 N 0 1 Y N N 16.062 12.324 16.735 -0.463 -2.164 1.077 N8 5DQ 21 5DQ N19 N19 N 0 1 N N N 13.640 8.519 19.359 3.151 1.234 -0.821 N19 5DQ 22 5DQ O17 O17 O 0 1 N N N 16.072 8.448 20.182 4.723 -0.514 -1.569 O17 5DQ 23 5DQ O18 O18 O 0 1 N N N 14.176 9.187 21.608 2.461 -0.316 -2.613 O18 5DQ 24 5DQ F26 F26 F 0 1 N N N 19.778 9.625 10.893 -6.402 1.861 0.801 F26 5DQ 25 5DQ F27 F27 F 0 1 N N N 21.290 10.497 12.311 -6.404 1.361 -1.428 F27 5DQ 26 5DQ F28 F28 F 0 1 N N N 20.621 8.621 12.321 -7.113 -0.191 0.091 F28 5DQ 27 5DQ S16 S16 S 0 1 N N N 14.845 9.112 20.382 3.326 -0.272 -1.487 S16 5DQ 28 5DQ H1 H1 H 0 1 N N N 17.019 8.675 15.382 -3.032 -2.048 1.607 H1 5DQ 29 5DQ H2 H2 H 0 1 N N N 18.532 7.962 13.625 -5.325 -1.181 1.406 H2 5DQ 30 5DQ H5 H5 H 0 1 N N N 18.074 12.835 15.016 -1.701 0.861 -1.248 H5 5DQ 31 5DQ H4 H4 H 0 1 N N N 19.653 12.301 13.175 -4.000 1.717 -1.432 H4 5DQ 32 5DQ H13 H13 H 0 1 N N N 13.634 11.782 21.238 4.571 -2.383 0.048 H13 5DQ 33 5DQ H14 H14 H 0 1 N N N 13.636 14.040 20.139 3.632 -3.985 1.661 H14 5DQ 34 5DQ H11 H11 H 0 1 N N N 16.541 9.478 17.315 0.249 0.045 -1.013 H11 5DQ 35 5DQ H221 H221 H 0 0 N N N 9.314 8.987 19.225 4.381 2.599 2.994 H221 5DQ 36 5DQ H222 H222 H 0 0 N N N 10.329 7.516 19.409 3.675 4.180 2.534 H222 5DQ 37 5DQ H231 H231 H 0 0 N N N 10.246 7.576 17.113 5.180 4.480 0.775 H231 5DQ 38 5DQ H232 H232 H 0 0 N N N 10.014 9.356 17.056 6.191 3.352 1.722 H232 5DQ 39 5DQ H211 H211 H 0 0 N N N 10.999 10.383 19.961 2.333 1.923 1.923 H211 5DQ 40 5DQ H212 H212 H 0 0 N N N 11.599 8.882 20.744 2.452 3.222 0.689 H212 5DQ 41 5DQ H241 H241 H 0 0 N N N 12.444 7.753 17.225 4.994 2.920 -0.885 H241 5DQ 42 5DQ H242 H242 H 0 0 N N N 12.181 9.428 16.631 6.006 1.792 0.062 H242 5DQ 43 5DQ H20 H20 H 0 1 N N N 12.768 10.299 18.596 4.153 0.681 0.952 H20 5DQ 44 5DQ H19 H19 H 0 1 N N N 13.244 7.747 19.856 2.571 1.887 -1.245 H19 5DQ 45 # 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 5DQ C1 C2 SING Y N 1 5DQ C1 C6 DOUB Y N 2 5DQ C5 C4 DOUB Y N 3 5DQ C5 C6 SING Y N 4 5DQ C2 C3 DOUB Y N 5 5DQ C4 C3 SING Y N 6 5DQ C13 C14 SING Y N 7 5DQ C13 C12 DOUB Y N 8 5DQ C14 N15 DOUB Y N 9 5DQ C6 C7 SING N N 10 5DQ C3 C25 SING N N 11 5DQ C10 C12 SING Y N 12 5DQ C10 C9 DOUB Y N 13 5DQ C10 N11 SING Y N 14 5DQ C12 S16 SING N N 15 5DQ C9 N15 SING Y N 16 5DQ C9 N8 SING Y N 17 5DQ C7 N11 SING Y N 18 5DQ C7 N8 DOUB Y N 19 5DQ C22 C23 SING N N 20 5DQ C22 C21 SING N N 21 5DQ C23 C24 SING N N 22 5DQ C21 C20 SING N N 23 5DQ C24 C20 SING N N 24 5DQ C20 N19 SING N N 25 5DQ C25 F26 SING N N 26 5DQ C25 F27 SING N N 27 5DQ C25 F28 SING N N 28 5DQ N19 S16 SING N N 29 5DQ O17 S16 DOUB N N 30 5DQ O18 S16 DOUB N N 31 5DQ C1 H1 SING N N 32 5DQ C2 H2 SING N N 33 5DQ C5 H5 SING N N 34 5DQ C4 H4 SING N N 35 5DQ C13 H13 SING N N 36 5DQ C14 H14 SING N N 37 5DQ N11 H11 SING N N 38 5DQ C22 H221 SING N N 39 5DQ C22 H222 SING N N 40 5DQ C23 H231 SING N N 41 5DQ C23 H232 SING N N 42 5DQ C21 H211 SING N N 43 5DQ C21 H212 SING N N 44 5DQ C24 H241 SING N N 45 5DQ C24 H242 SING N N 46 5DQ C20 H20 SING N N 47 5DQ N19 H19 SING N N 48 # 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 5DQ InChI InChI 1.03 "InChI=1S/C18H17F3N4O2S/c19-18(20,21)12-7-5-11(6-8-12)16-23-15-14(9-10-22-17(15)24-16)28(26,27)25-13-3-1-2-4-13/h5-10,13,25H,1-4H2,(H,22,23,24)" 5DQ InChIKey InChI 1.03 JBHHWVFQIGPHPU-UHFFFAOYSA-N 5DQ SMILES_CANONICAL CACTVS 3.385 "FC(F)(F)c1ccc(cc1)c2[nH]c3c(nccc3[S](=O)(=O)NC4CCCC4)n2" 5DQ SMILES CACTVS 3.385 "FC(F)(F)c1ccc(cc1)c2[nH]c3c(nccc3[S](=O)(=O)NC4CCCC4)n2" 5DQ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1c2[nH]c3c(ccnc3n2)S(=O)(=O)NC4CCCC4)C(F)(F)F" 5DQ SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1c2[nH]c3c(ccnc3n2)S(=O)(=O)NC4CCCC4)C(F)(F)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 5DQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-cyclopentyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazo[4,5-b]pyridine-7-sulfonamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5DQ "Create component" 2015-03-08 EBI 5DQ "Initial release" 2015-05-13 RCSB #