data_WQQ # _chem_comp.id WQQ _chem_comp.name "1-(3-CHLOROPHENYL)-5-(3,5-DIMETHYLISOXAZOL-4-YL)-6-METHYL-N-[4-(METHYLSULFONYL)BENZYL]-2-OXO-1,2-DIHYDROPYRIDINE-3-CARBOXAMIDE" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H24 Cl N3 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-08-10 _chem_comp.pdbx_modified_date 2015-08-14 _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 526.004 _chem_comp.one_letter_code ? _chem_comp.three_letter_code WQQ _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 5ABW _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 WQQ C36 C36 C 0 1 N N N 27.972 -21.341 6.552 5.495 2.237 -2.349 C36 WQQ 1 WQQ C31 C31 C 0 1 Y N N 28.107 -20.150 5.608 5.802 2.139 -0.877 C31 WQQ 2 WQQ O32 O32 O 0 1 Y N N 27.805 -18.851 5.953 6.946 2.485 -0.269 O32 WQQ 3 WQQ N33 N33 N 0 1 Y N N 28.066 -18.040 4.838 6.897 2.293 0.923 N33 WQQ 4 WQQ C34 C34 C 0 1 Y N N 28.460 -18.841 3.835 5.750 1.803 1.290 C34 WQQ 5 WQQ C35 C35 C 0 1 N N N 28.789 -18.248 2.485 5.328 1.439 2.690 C35 WQQ 6 WQQ C16 C16 C 0 1 Y N N 28.521 -20.182 4.272 4.970 1.684 0.106 C16 WQQ 7 WQQ C1 C1 C 0 1 N N N 28.892 -21.371 3.568 3.579 1.182 -0.030 C1 WQQ 8 WQQ C6 C6 C 0 1 N N N 30.026 -22.092 3.985 2.496 2.070 0.068 C6 WQQ 9 WQQ C2 C2 C 0 1 N N N 28.166 -21.894 2.500 3.346 -0.157 -0.259 C2 WQQ 10 WQQ C15 C15 C 0 1 N N N 26.919 -21.201 1.967 4.512 -1.105 -0.370 C15 WQQ 11 WQQ N3 N3 N 0 1 N N N 28.584 -23.084 1.856 2.083 -0.633 -0.386 N3 WQQ 12 WQQ C7 C7 C 0 1 Y N N 27.862 -23.628 0.763 1.883 -1.999 -0.618 C7 WQQ 13 WQQ C12 C12 C 0 1 Y N N 26.703 -24.334 1.009 2.214 -2.927 0.361 C12 WQQ 14 WQQ C11 C11 C 0 1 Y N N 25.998 -24.868 -0.057 2.015 -4.275 0.128 C11 WQQ 15 WQQ CL CL CL 0 0 N N N 24.558 -25.775 0.266 2.428 -5.436 1.351 CL WQQ 16 WQQ C10 C10 C 0 1 Y N N 26.446 -24.735 -1.358 1.487 -4.699 -1.078 C10 WQQ 17 WQQ C9 C9 C 0 1 Y N N 27.642 -24.052 -1.611 1.157 -3.777 -2.054 C9 WQQ 18 WQQ C8 C8 C 0 1 Y N N 28.345 -23.491 -0.539 1.347 -2.428 -1.825 C8 WQQ 19 WQQ C4 C4 C 0 1 N N N 29.708 -23.796 2.278 1.018 0.184 -0.292 C4 WQQ 20 WQQ O14 O14 O 0 1 N N N 29.987 -24.840 1.657 -0.108 -0.268 -0.409 O14 WQQ 21 WQQ C5 C5 C 0 1 N N N 30.419 -23.308 3.388 1.203 1.572 -0.063 C5 WQQ 22 WQQ C17 C17 C 0 1 N N N 31.696 -23.946 3.894 0.043 2.472 0.035 C17 WQQ 23 WQQ O19 O19 O 0 1 N N N 32.311 -23.449 4.857 0.212 3.674 0.117 O19 WQQ 24 WQQ N18 N18 N 0 1 N N N 32.152 -24.986 3.202 -1.206 1.965 0.034 N18 WQQ 25 WQQ C20 C20 C 0 1 N N N 33.452 -25.553 3.588 -2.355 2.848 0.244 C20 WQQ 26 WQQ C21 C21 C 0 1 Y N N 33.490 -26.670 4.619 -3.626 2.039 0.197 C21 WQQ 27 WQQ C22 C22 C 0 1 Y N N 32.366 -27.153 5.254 -4.134 1.483 1.356 C22 WQQ 28 WQQ C23 C23 C 0 1 Y N N 32.511 -28.199 6.165 -5.300 0.741 1.312 C23 WQQ 29 WQQ C24 C24 C 0 1 Y N N 33.768 -28.735 6.438 -5.957 0.555 0.110 C24 WQQ 30 WQQ S27 S27 S 0 1 N N N 33.885 -30.063 7.594 -7.442 -0.391 0.055 S27 WQQ 31 WQQ C30 C30 C 0 1 N N N 32.874 -29.596 8.966 -8.762 0.822 0.329 C30 WQQ 32 WQQ O29 O29 O 0 1 N N N 35.303 -30.305 7.995 -7.491 -0.889 -1.275 O29 WQQ 33 WQQ O28 O28 O 0 1 N N N 33.303 -31.287 6.967 -7.337 -1.273 1.164 O28 WQQ 34 WQQ C25 C25 C 0 1 Y N N 34.896 -28.230 5.811 -5.449 1.113 -1.048 C25 WQQ 35 WQQ C26 C26 C 0 1 Y N N 34.757 -27.200 4.900 -4.285 1.858 -1.004 C26 WQQ 36 WQQ H361 H361 H 0 0 N N N 27.602 -20.995 7.529 6.359 2.643 -2.874 H361 WQQ 37 WQQ H362 H362 H 0 0 N N N 27.263 -22.067 6.128 5.265 1.246 -2.739 H362 WQQ 38 WQQ H363 H363 H 0 0 N N N 28.954 -21.820 6.680 4.637 2.894 -2.497 H363 WQQ 39 WQQ H351 H351 H 0 0 N N N 28.648 -17.158 2.519 4.865 2.303 3.166 H351 WQQ 40 WQQ H352 H352 H 0 0 N N N 29.835 -18.474 2.230 4.613 0.617 2.652 H352 WQQ 41 WQQ H353 H353 H 0 0 N N N 28.124 -18.680 1.723 6.202 1.133 3.265 H353 WQQ 42 WQQ H6 H6 H 0 1 N N N 30.620 -21.698 4.796 2.663 3.123 0.243 H6 WQQ 43 WQQ H151 H151 H 0 0 N N N 26.506 -21.781 1.129 4.808 -1.435 0.626 H151 WQQ 44 WQQ H152 H152 H 0 0 N N N 26.168 -21.130 2.768 4.222 -1.970 -0.967 H152 WQQ 45 WQQ H153 H153 H 0 0 N N N 27.181 -20.191 1.620 5.350 -0.598 -0.849 H153 WQQ 46 WQQ H12 H12 H 0 1 N N N 26.349 -24.469 2.021 2.627 -2.596 1.302 H12 WQQ 47 WQQ H8 H8 H 0 1 N N N 29.263 -22.951 -0.720 1.085 -1.709 -2.586 H8 WQQ 48 WQQ H10 H10 H 0 1 N N N 25.877 -25.155 -2.174 1.332 -5.753 -1.258 H10 WQQ 49 WQQ H9 H9 H 0 1 N N N 28.017 -23.959 -2.620 0.745 -4.112 -2.995 H9 WQQ 50 WQQ H18 H18 H 0 1 N N N 31.627 -25.370 2.443 -1.343 1.015 -0.107 H18 WQQ 51 WQQ H201 H201 H 0 0 N N N 33.919 -25.944 2.672 -2.268 3.332 1.217 H201 WQQ 52 WQQ H202 H202 H 0 0 N N N 34.059 -24.726 3.985 -2.378 3.607 -0.538 H202 WQQ 53 WQQ H22 H22 H 0 1 N N N 31.393 -26.730 5.050 -3.621 1.628 2.295 H22 WQQ 54 WQQ H26 H26 H 0 1 N N N 35.629 -26.802 4.402 -3.890 2.296 -1.909 H26 WQQ 55 WQQ H23 H23 H 0 1 N N N 31.640 -28.598 6.664 -5.697 0.306 2.218 H23 WQQ 56 WQQ H25 H25 H 0 1 N N N 35.872 -28.636 6.032 -5.962 0.968 -1.987 H25 WQQ 57 WQQ H301 H301 H 0 0 N N N 32.903 -30.387 9.730 -8.731 1.577 -0.457 H301 WQQ 58 WQQ H302 H302 H 0 0 N N N 33.252 -28.657 9.397 -9.729 0.318 0.310 H302 WQQ 59 WQQ H303 H303 H 0 0 N N N 31.838 -29.453 8.626 -8.621 1.301 1.298 H303 WQQ 60 # 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 WQQ C36 C31 SING N N 1 WQQ C31 O32 SING Y N 2 WQQ C31 C16 DOUB Y N 3 WQQ O32 N33 SING Y N 4 WQQ N33 C34 DOUB Y N 5 WQQ C34 C35 SING N N 6 WQQ C34 C16 SING Y N 7 WQQ C16 C1 SING N N 8 WQQ C1 C6 SING N N 9 WQQ C1 C2 DOUB N N 10 WQQ C6 C5 DOUB N N 11 WQQ C2 C15 SING N N 12 WQQ C2 N3 SING N N 13 WQQ N3 C7 SING N N 14 WQQ N3 C4 SING N N 15 WQQ C7 C12 SING Y N 16 WQQ C7 C8 DOUB Y N 17 WQQ C12 C11 DOUB Y N 18 WQQ C11 CL SING N N 19 WQQ C11 C10 SING Y N 20 WQQ C10 C9 DOUB Y N 21 WQQ C9 C8 SING Y N 22 WQQ C4 O14 DOUB N N 23 WQQ C4 C5 SING N N 24 WQQ C5 C17 SING N N 25 WQQ C17 O19 DOUB N N 26 WQQ C17 N18 SING N N 27 WQQ N18 C20 SING N N 28 WQQ C20 C21 SING N N 29 WQQ C21 C22 SING Y N 30 WQQ C21 C26 DOUB Y N 31 WQQ C22 C23 DOUB Y N 32 WQQ C23 C24 SING Y N 33 WQQ C24 S27 SING N N 34 WQQ C24 C25 DOUB Y N 35 WQQ S27 C30 SING N N 36 WQQ S27 O29 DOUB N N 37 WQQ S27 O28 DOUB N N 38 WQQ C25 C26 SING Y N 39 WQQ C36 H361 SING N N 40 WQQ C36 H362 SING N N 41 WQQ C36 H363 SING N N 42 WQQ C35 H351 SING N N 43 WQQ C35 H352 SING N N 44 WQQ C35 H353 SING N N 45 WQQ C6 H6 SING N N 46 WQQ C15 H151 SING N N 47 WQQ C15 H152 SING N N 48 WQQ C15 H153 SING N N 49 WQQ C12 H12 SING N N 50 WQQ C8 H8 SING N N 51 WQQ C10 H10 SING N N 52 WQQ C9 H9 SING N N 53 WQQ N18 H18 SING N N 54 WQQ C20 H201 SING N N 55 WQQ C20 H202 SING N N 56 WQQ C22 H22 SING N N 57 WQQ C26 H26 SING N N 58 WQQ C23 H23 SING N N 59 WQQ C25 H25 SING N N 60 WQQ C30 H301 SING N N 61 WQQ C30 H302 SING N N 62 WQQ C30 H303 SING N N 63 # 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 WQQ InChI InChI 1.03 "InChI=1S/C26H24ClN3O5S/c1-15-24(17(3)35-29-15)22-13-23(26(32)30(16(22)2)20-7-5-6-19(27)12-20)25(31)28-14-18-8-10-21(11-9-18)36(4,33)34/h5-13H,14H2,1-4H3,(H,28,31)" WQQ InChIKey InChI 1.03 QYWSDDYRNPGJNA-UHFFFAOYSA-N WQQ SMILES_CANONICAL CACTVS 3.385 "Cc1onc(C)c1C2=C(C)N(C(=O)C(=C2)C(=O)NCc3ccc(cc3)[S](C)(=O)=O)c4cccc(Cl)c4" WQQ SMILES CACTVS 3.385 "Cc1onc(C)c1C2=C(C)N(C(=O)C(=C2)C(=O)NCc3ccc(cc3)[S](C)(=O)=O)c4cccc(Cl)c4" WQQ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1c(c(on1)C)C2=C(N(C(=O)C(=C2)C(=O)NCc3ccc(cc3)S(=O)(=O)C)c4cccc(c4)Cl)C" WQQ SMILES "OpenEye OEToolkits" 1.7.6 "Cc1c(c(on1)C)C2=C(N(C(=O)C(=C2)C(=O)NCc3ccc(cc3)S(=O)(=O)C)c4cccc(c4)Cl)C" # 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 WQQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "1-(3-chlorophenyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-oxidanylidene-pyridine-3-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site WQQ "Create component" 2015-08-10 EBI WQQ "Initial release" 2015-08-19 RCSB #