data_D5Q # _chem_comp.id D5Q _chem_comp.name "4-(2,5-Dimethoxyphenyl)-N-(4-(5-(4-fluorphenyl)-2-(methylthio)-1H-imidazol-4-yl)-pyridin-2-yl)-1-methyl-1H-pyrrole-2-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C29 H26 F N5 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-12-21 _chem_comp.pdbx_modified_date 2017-03-28 _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 543.612 _chem_comp.one_letter_code ? _chem_comp.three_letter_code D5Q _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 5MQV _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 D5Q C01 C1 C 0 1 N N N 36.022 3.589 32.568 10.400 -1.339 -1.743 C01 D5Q 1 D5Q O02 O1 O 0 1 N N N 35.282 3.891 33.721 9.065 -0.951 -2.073 O02 D5Q 2 D5Q C03 C2 C 0 1 Y N N 34.630 5.131 33.706 8.247 -0.613 -1.041 C03 D5Q 3 D5Q C04 C3 C 0 1 Y N N 33.249 5.207 33.780 8.723 -0.654 0.262 C04 D5Q 4 D5Q C05 C4 C 0 1 Y N N 32.617 6.446 33.768 7.897 -0.311 1.316 C05 D5Q 5 D5Q C06 C5 C 0 1 Y N N 33.356 7.614 33.685 6.589 0.075 1.076 C06 D5Q 6 D5Q O07 O2 O 0 1 N N N 32.751 8.883 33.656 5.777 0.412 2.114 O07 D5Q 7 D5Q C08 C6 C 0 1 N N N 31.455 9.061 34.161 6.340 0.345 3.426 C08 D5Q 8 D5Q C09 C7 C 0 1 Y N N 34.737 7.524 33.598 6.105 0.119 -0.234 C09 D5Q 9 D5Q C10 C8 C 0 1 Y N N 35.372 6.296 33.624 6.942 -0.221 -1.292 C10 D5Q 10 D5Q C11 C9 C 0 1 Y N N 35.615 8.774 33.518 4.703 0.533 -0.497 C11 D5Q 11 D5Q C12 C10 C 0 1 Y N N 35.661 9.733 32.526 4.293 1.472 -1.400 C12 D5Q 12 D5Q N13 N1 N 0 1 Y N N 36.592 10.635 32.889 2.948 1.564 -1.344 N13 D5Q 13 D5Q C14 C11 C 0 1 N N N 36.947 11.810 32.115 2.122 2.460 -2.158 C14 D5Q 14 D5Q C15 C12 C 0 1 Y N N 37.143 10.274 34.063 2.478 0.679 -0.400 C15 D5Q 15 D5Q C16 C13 C 0 1 Y N N 36.535 9.111 34.466 3.552 0.024 0.134 C16 D5Q 16 D5Q C17 C14 C 0 1 N N N 38.234 10.977 34.885 1.073 0.473 -0.036 C17 D5Q 17 D5Q O18 O3 O 0 1 N N N 38.361 12.152 34.835 0.193 1.042 -0.656 O18 D5Q 18 D5Q N19 N2 N 0 1 N N N 39.081 10.138 35.734 0.754 -0.347 0.985 N19 D5Q 19 D5Q C20 C15 C 0 1 Y N N 40.143 10.679 36.587 -0.580 -0.656 1.241 C20 D5Q 20 D5Q C21 C16 C 0 1 Y N N 40.024 11.957 37.125 -1.579 0.188 0.780 C21 D5Q 21 D5Q C22 C17 C 0 1 Y N N 41.043 12.450 37.940 -2.915 -0.137 1.046 C22 D5Q 22 D5Q C23 C18 C 0 1 Y N N 42.123 11.617 38.204 -3.181 -1.308 1.772 C23 D5Q 23 D5Q C24 C19 C 0 1 Y N N 42.175 10.345 37.643 -2.128 -2.090 2.192 C24 D5Q 24 D5Q N25 N3 N 0 1 Y N N 41.185 9.925 36.865 -0.880 -1.755 1.918 N25 D5Q 25 D5Q C26 C20 C 0 1 Y N N 40.909 13.857 38.539 -4.012 0.729 0.577 C26 D5Q 26 D5Q C27 C21 C 0 1 Y N N 41.875 14.764 38.893 -5.184 0.324 -0.032 C27 D5Q 27 D5Q N28 N4 N 0 1 Y N N 41.268 15.828 39.372 -5.909 1.427 -0.298 N28 D5Q 28 D5Q C29 C22 C 0 1 Y N N 39.948 15.611 39.333 -5.258 2.492 0.109 C29 D5Q 29 D5Q N30 N5 N 0 1 Y N N 39.741 14.392 38.816 -4.076 2.109 0.665 N30 D5Q 30 D5Q S31 S1 S 0 1 N N N 38.651 16.762 39.876 -5.827 4.153 -0.035 S31 D5Q 31 D5Q C32 C23 C 0 1 N N N 37.357 16.808 38.602 -7.423 3.870 -0.841 C32 D5Q 32 D5Q C33 C24 C 0 1 Y N N 43.394 14.662 38.782 -5.573 -1.072 -0.338 C33 D5Q 33 D5Q C34 C25 C 0 1 Y N N 44.168 14.978 39.885 -6.910 -1.460 -0.254 C34 D5Q 34 D5Q C35 C26 C 0 1 Y N N 45.551 14.908 39.806 -7.267 -2.762 -0.540 C35 D5Q 35 D5Q C36 C27 C 0 1 Y N N 46.158 14.529 38.620 -6.300 -3.682 -0.911 C36 D5Q 36 D5Q F37 F1 F 0 1 N N N 47.520 14.459 38.546 -6.655 -4.956 -1.190 F37 D5Q 37 D5Q C38 C28 C 0 1 Y N N 45.385 14.222 37.514 -4.971 -3.301 -0.997 C38 D5Q 38 D5Q C39 C29 C 0 1 Y N N 43.999 14.292 37.592 -4.604 -2.001 -0.718 C39 D5Q 39 D5Q H012 H1 H 0 0 N N N 36.491 2.600 32.681 10.901 -0.519 -1.230 H012 D5Q 40 D5Q H011 H2 H 0 0 N N N 35.353 3.579 31.695 10.374 -2.213 -1.092 H011 D5Q 41 D5Q H013 H3 H 0 0 N N N 36.802 4.351 32.423 10.944 -1.583 -2.656 H013 D5Q 42 D5Q H041 H4 H 0 0 N N N 32.662 4.303 33.847 9.742 -0.956 0.453 H041 D5Q 43 D5Q H051 H5 H 0 0 N N N 31.540 6.497 33.824 8.272 -0.345 2.328 H051 D5Q 44 D5Q H081 H6 H 0 0 N N N 31.159 10.115 34.050 5.588 0.638 4.159 H081 D5Q 45 D5Q H083 H7 H 0 0 N N N 30.754 8.423 33.604 6.667 -0.675 3.629 H083 D5Q 46 D5Q H082 H8 H 0 0 N N N 31.435 8.785 35.226 7.193 1.020 3.490 H082 D5Q 47 D5Q H101 H9 H 0 0 N N N 36.450 6.246 33.580 6.574 -0.185 -2.307 H101 D5Q 48 D5Q H121 H10 H 0 0 N N N 35.062 9.755 31.627 4.938 2.046 -2.049 H121 D5Q 49 D5Q H143 H11 H 0 0 N N N 37.733 12.372 32.640 1.880 1.973 -3.102 H143 D5Q 50 D5Q H141 H12 H 0 0 N N N 37.317 11.500 31.127 1.202 2.692 -1.622 H141 D5Q 51 D5Q H142 H13 H 0 0 N N N 36.060 12.449 31.991 2.670 3.381 -2.354 H142 D5Q 52 D5Q H161 H14 H 0 0 N N N 36.747 8.562 35.371 3.523 -0.739 0.899 H161 D5Q 53 D5Q H191 H15 H 0 0 N N N 38.928 9.150 35.732 1.455 -0.723 1.542 H191 D5Q 54 D5Q H211 H16 H 0 0 N N N 39.153 12.560 36.914 -1.331 1.081 0.226 H211 D5Q 55 D5Q H231 H17 H 0 0 N N N 42.923 11.957 38.845 -4.198 -1.593 1.998 H231 D5Q 56 D5Q H241 H18 H 0 0 N N N 43.019 9.701 37.840 -2.326 -2.992 2.751 H241 D5Q 57 D5Q H301 H20 H 0 0 N N N 38.850 13.963 38.667 -3.404 2.693 1.049 H301 D5Q 58 D5Q H341 H24 H 0 0 N N N 43.695 15.279 40.808 -7.664 -0.744 0.035 H341 D5Q 59 D5Q H351 H25 H 0 0 N N N 46.154 15.149 40.669 -8.302 -3.063 -0.475 H351 D5Q 60 D5Q H381 H26 H 0 0 N N N 45.859 13.928 36.589 -4.221 -4.022 -1.286 H381 D5Q 61 D5Q H391 H27 H 0 0 N N N 43.395 14.059 36.727 -3.568 -1.704 -0.789 H391 D5Q 62 D5Q H321 H28 H 0 0 N N N 36.936 15.800 38.471 -7.263 3.372 -1.798 H321 D5Q 63 D5Q H322 H29 H 0 0 N N N 37.791 17.151 37.651 -8.045 3.242 -0.204 H322 D5Q 64 D5Q H323 H30 H 0 0 N N N 36.561 17.501 38.912 -7.920 4.825 -1.008 H323 D5Q 65 # 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 D5Q C01 O02 SING N N 1 D5Q O02 C03 SING N N 2 D5Q C03 C04 DOUB Y N 3 D5Q C03 C10 SING Y N 4 D5Q C04 C05 SING Y N 5 D5Q C05 C06 DOUB Y N 6 D5Q C06 O07 SING N N 7 D5Q C06 C09 SING Y N 8 D5Q O07 C08 SING N N 9 D5Q C09 C10 DOUB Y N 10 D5Q C09 C11 SING N N 11 D5Q C11 C12 DOUB Y N 12 D5Q C11 C16 SING Y N 13 D5Q C12 N13 SING Y N 14 D5Q N13 C14 SING N N 15 D5Q N13 C15 SING Y N 16 D5Q C15 C16 DOUB Y N 17 D5Q C15 C17 SING N N 18 D5Q C17 O18 DOUB N N 19 D5Q C17 N19 SING N N 20 D5Q N19 C20 SING N N 21 D5Q C20 C21 DOUB Y N 22 D5Q C20 N25 SING Y N 23 D5Q C21 C22 SING Y N 24 D5Q C22 C23 DOUB Y N 25 D5Q C22 C26 SING N N 26 D5Q C23 C24 SING Y N 27 D5Q C24 N25 DOUB Y N 28 D5Q C26 C27 DOUB Y N 29 D5Q C26 N30 SING Y N 30 D5Q C27 N28 SING Y N 31 D5Q C27 C33 SING N N 32 D5Q N28 C29 DOUB Y N 33 D5Q C29 N30 SING Y N 34 D5Q C29 S31 SING N N 35 D5Q S31 C32 SING N N 36 D5Q C33 C34 DOUB Y N 37 D5Q C33 C39 SING Y N 38 D5Q C34 C35 SING Y N 39 D5Q C35 C36 DOUB Y N 40 D5Q C36 F37 SING N N 41 D5Q C36 C38 SING Y N 42 D5Q C38 C39 DOUB Y N 43 D5Q C01 H012 SING N N 44 D5Q C01 H011 SING N N 45 D5Q C01 H013 SING N N 46 D5Q C04 H041 SING N N 47 D5Q C05 H051 SING N N 48 D5Q C08 H081 SING N N 49 D5Q C08 H083 SING N N 50 D5Q C08 H082 SING N N 51 D5Q C10 H101 SING N N 52 D5Q C12 H121 SING N N 53 D5Q C14 H143 SING N N 54 D5Q C14 H141 SING N N 55 D5Q C14 H142 SING N N 56 D5Q C16 H161 SING N N 57 D5Q N19 H191 SING N N 58 D5Q C21 H211 SING N N 59 D5Q C23 H231 SING N N 60 D5Q C24 H241 SING N N 61 D5Q N30 H301 SING N N 62 D5Q C32 H323 SING N N 63 D5Q C32 H322 SING N N 64 D5Q C32 H321 SING N N 65 D5Q C34 H341 SING N N 66 D5Q C35 H351 SING N N 67 D5Q C38 H381 SING N N 68 D5Q C39 H391 SING N N 69 # 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 D5Q InChI InChI 1.03 "InChI=1S/C29H26FN5O3S/c1-35-16-19(22-15-21(37-2)9-10-24(22)38-3)13-23(35)28(36)32-25-14-18(11-12-31-25)27-26(33-29(34-27)39-4)17-5-7-20(30)8-6-17/h5-16H,1-4H3,(H,33,34)(H,31,32,36)" D5Q InChIKey InChI 1.03 SQTWIUXTIUIKOJ-UHFFFAOYSA-N D5Q SMILES_CANONICAL CACTVS 3.385 "COc1ccc(OC)c(c1)c2cn(C)c(c2)C(=O)Nc3cc(ccn3)c4[nH]c(SC)nc4c5ccc(F)cc5" D5Q SMILES CACTVS 3.385 "COc1ccc(OC)c(c1)c2cn(C)c(c2)C(=O)Nc3cc(ccn3)c4[nH]c(SC)nc4c5ccc(F)cc5" D5Q SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cn1cc(cc1C(=O)Nc2cc(ccn2)c3c(nc([nH]3)SC)c4ccc(cc4)F)c5cc(ccc5OC)OC" D5Q SMILES "OpenEye OEToolkits" 2.0.6 "Cn1cc(cc1C(=O)Nc2cc(ccn2)c3c(nc([nH]3)SC)c4ccc(cc4)F)c5cc(ccc5OC)OC" # 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 D5Q "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-(2,5-dimethoxyphenyl)-~{N}-[4-[4-(4-fluorophenyl)-2-methylsulfanyl-1~{H}-imidazol-5-yl]pyridin-2-yl]-1-methyl-pyrrole-2-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 D5Q "Create component" 2016-12-21 EBI D5Q "Initial release" 2017-04-02 RCSB #