data_28G # _chem_comp.id 28G _chem_comp.name "1-{5-[2-(morpholin-4-yl)ethoxy]-6-(pyridin-3-yl)[1,3]thiazolo[5,4-b]pyridin-2-yl}-3-prop-2-en-1-ylurea" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H24 N6 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-09-10 _chem_comp.pdbx_modified_date 2013-10-11 _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 440.519 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 28G _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 4MBC _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # 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 28G C1 C1 C 0 1 N N N 19.134 34.686 1.849 -10.240 0.992 0.349 C1 28G 1 28G C2 C2 C 0 1 N N N 19.659 33.567 1.324 -9.295 0.873 -0.550 C2 28G 2 28G C3 C3 C 0 1 N N N 19.056 32.222 1.537 -7.880 1.268 -0.213 C3 28G 3 28G C8 C8 C 0 1 Y N N 15.610 30.935 4.728 -3.476 -0.647 -0.250 C8 28G 4 28G C10 C10 C 0 1 Y N N 14.185 30.380 6.330 -1.318 -1.303 -0.159 C10 28G 5 28G C11 C11 C 0 1 Y N N 13.098 30.464 7.181 -0.187 -2.138 -0.282 C11 28G 6 28G C12 C12 C 0 1 Y N N 12.968 29.417 8.081 1.057 -1.637 0.072 C12 28G 7 28G C13 C13 C 0 1 Y N N 13.905 28.378 8.070 1.158 -0.318 0.541 C13 28G 8 28G C15 C15 C 0 1 Y N N 15.058 29.304 6.412 -1.127 -0.001 0.316 C15 28G 9 28G O17 O17 O 0 1 N N N 13.744 27.342 9.002 2.371 0.180 0.889 O17 28G 10 28G C19 C19 C 0 1 N N N 13.832 25.016 8.743 3.848 1.913 1.701 C19 28G 11 28G C21 C21 C 0 1 N N N 12.073 25.428 10.351 4.233 2.967 -0.446 C21 28G 12 28G C22 C22 C 0 1 N N N 11.684 25.151 11.791 5.063 2.885 -1.730 C22 28G 13 28G C24 C24 C 0 1 N N N 12.423 22.941 11.456 6.902 1.962 -0.504 C24 28G 14 28G C27 C27 C 0 1 Y N N 10.994 28.329 9.100 2.287 -3.773 0.502 C27 28G 15 28G C31 C31 C 0 1 Y N N 11.557 30.483 9.841 3.404 -2.014 -0.696 C31 28G 16 28G C28 C28 C 0 1 Y N N 9.958 28.349 10.019 3.441 -4.525 0.368 C28 28G 17 28G C29 C29 C 0 1 Y N N 9.778 29.462 10.814 4.529 -3.983 -0.290 C29 28G 18 28G C26 C26 C 0 1 Y N N 11.843 29.421 9.015 2.267 -2.486 -0.042 C26 28G 19 28G C5 C5 C 0 1 N N N 17.329 31.429 3.126 -5.661 0.264 -0.245 C5 28G 20 28G C25 C25 C 0 1 N N N 12.820 23.274 10.026 6.090 2.034 0.792 C25 28G 21 28G C18 C18 C 0 1 N N N 14.682 26.272 8.866 2.407 1.530 1.359 C18 28G 22 28G N30 N30 N 0 1 Y N N 10.556 30.560 10.742 4.484 -2.763 -0.789 N30 28G 23 28G N9 N9 N 0 1 Y N N 14.534 31.293 5.357 -2.607 -1.577 -0.442 N9 28G 24 28G N14 N14 N 0 1 Y N N 14.963 28.261 7.264 0.086 0.439 0.644 N14 28G 25 28G N20 N20 N 0 1 N N N 13.275 24.658 10.049 4.660 1.905 0.477 N20 28G 26 28G N7 N7 N 0 1 N N N 16.102 31.731 3.707 -4.835 -0.774 -0.486 N7 28G 27 28G N4 N4 N 0 1 N N N 17.687 32.254 2.122 -6.983 0.140 -0.475 N4 28G 28 28G O6 O6 O 0 1 N N N 18.045 30.520 3.496 -5.213 1.311 0.181 O6 28G 29 28G O23 O23 O 0 1 N N N 11.319 23.760 11.873 6.451 2.981 -1.400 O23 28G 30 28G S16 S16 S 0 1 Y N N 16.324 29.432 5.253 -2.695 0.803 0.364 S16 28G 31 28G H1 H1 H 0 1 N N N 18.240 34.631 2.452 -11.254 0.710 0.107 H1 28G 32 28G H2 H2 H 0 1 N N N 19.606 35.640 1.668 -10.005 1.369 1.333 H2 28G 33 28G H3 H3 H 0 1 N N N 20.553 33.646 0.724 -9.529 0.492 -1.533 H3 28G 34 28G H4 H4 H 0 1 N N N 19.004 31.709 0.565 -7.584 2.119 -0.827 H4 28G 35 28G H5 H5 H 0 1 N N N 19.709 31.655 2.217 -7.821 1.542 0.840 H5 28G 36 28G H6 H6 H 0 1 N N N 12.400 31.287 7.147 -0.289 -3.151 -0.644 H6 28G 37 28G H7 H7 H 0 1 N N N 13.011 25.200 8.035 3.864 2.909 2.141 H7 28G 38 28G H8 H8 H 0 1 N N N 14.456 24.189 8.374 4.256 1.194 2.411 H8 28G 39 28G H9 H9 H 0 1 N N N 12.275 26.501 10.219 4.383 3.939 0.024 H9 28G 40 28G H10 H10 H 0 1 N N N 11.257 25.124 9.679 3.177 2.838 -0.686 H10 28G 41 28G H11 H11 H 0 1 N N N 12.534 25.358 12.458 4.872 1.935 -2.227 H11 28G 42 28G H12 H12 H 0 1 N N N 10.830 25.782 12.079 4.789 3.706 -2.393 H12 28G 43 28G H13 H13 H 0 1 N N N 12.131 21.882 11.514 7.958 2.114 -0.281 H13 28G 44 28G H14 H14 H 0 1 N N N 13.280 23.122 12.121 6.765 0.984 -0.966 H14 28G 45 28G H15 H15 H 0 1 N N N 11.138 27.473 8.458 1.422 -4.171 1.012 H15 28G 46 28G H16 H16 H 0 1 N N N 12.201 31.346 9.760 3.405 -1.019 -1.117 H16 28G 47 28G H17 H17 H 0 1 N N N 9.297 27.500 10.112 3.490 -5.525 0.773 H17 28G 48 28G H18 H18 H 0 1 N N N 8.971 29.453 11.532 5.431 -4.568 -0.396 H18 28G 49 28G H19 H19 H 0 1 N N N 11.956 23.167 9.354 6.391 1.223 1.456 H19 28G 50 28G H20 H20 H 0 1 N N N 13.630 22.611 9.690 6.270 2.991 1.282 H20 28G 51 28G H21 H21 H 0 1 N N N 15.333 26.213 9.751 2.028 2.195 0.582 H21 28G 52 28G H22 H22 H 0 1 N N N 15.299 26.411 7.966 1.785 1.621 2.249 H22 28G 53 28G H24 H24 H 0 1 N N N 15.577 32.520 3.389 -5.192 -1.609 -0.826 H24 28G 54 28G H25 H25 H 0 1 N N N 17.017 32.903 1.761 -7.340 -0.695 -0.815 H25 28G 55 # 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 28G C2 C3 SING N N 1 28G C2 C1 DOUB N N 2 28G C3 N4 SING N N 3 28G N4 C5 SING N N 4 28G C5 O6 DOUB N N 5 28G C5 N7 SING N N 6 28G N7 C8 SING N N 7 28G C8 S16 SING Y N 8 28G C8 N9 DOUB Y N 9 28G S16 C15 SING Y N 10 28G N9 C10 SING Y N 11 28G C10 C15 DOUB Y N 12 28G C10 C11 SING Y N 13 28G C15 N14 SING Y N 14 28G C11 C12 DOUB Y N 15 28G N14 C13 DOUB Y N 16 28G C13 C12 SING Y N 17 28G C13 O17 SING N N 18 28G C12 C26 SING N N 19 28G C19 C18 SING N N 20 28G C19 N20 SING N N 21 28G C18 O17 SING N N 22 28G C26 C27 DOUB Y N 23 28G C26 C31 SING Y N 24 28G C27 C28 SING Y N 25 28G C31 N30 DOUB Y N 26 28G C28 C29 DOUB Y N 27 28G C25 N20 SING N N 28 28G C25 C24 SING N N 29 28G N20 C21 SING N N 30 28G C21 C22 SING N N 31 28G N30 C29 SING Y N 32 28G C24 O23 SING N N 33 28G C22 O23 SING N N 34 28G C1 H1 SING N N 35 28G C1 H2 SING N N 36 28G C2 H3 SING N N 37 28G C3 H4 SING N N 38 28G C3 H5 SING N N 39 28G C11 H6 SING N N 40 28G C19 H7 SING N N 41 28G C19 H8 SING N N 42 28G C21 H9 SING N N 43 28G C21 H10 SING N N 44 28G C22 H11 SING N N 45 28G C22 H12 SING N N 46 28G C24 H13 SING N N 47 28G C24 H14 SING N N 48 28G C27 H15 SING N N 49 28G C31 H16 SING N N 50 28G C28 H17 SING N N 51 28G C29 H18 SING N N 52 28G C25 H19 SING N N 53 28G C25 H20 SING N N 54 28G C18 H21 SING N N 55 28G C18 H22 SING N N 56 28G N7 H24 SING N N 57 28G N4 H25 SING N N 58 # 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 28G SMILES ACDLabs 12.01 "O=C(NC\C=C)Nc1nc2cc(c(nc2s1)OCCN3CCOCC3)c4cccnc4" 28G InChI InChI 1.03 "InChI=1S/C21H24N6O3S/c1-2-5-23-20(28)26-21-24-17-13-16(15-4-3-6-22-14-15)18(25-19(17)31-21)30-12-9-27-7-10-29-11-8-27/h2-4,6,13-14H,1,5,7-12H2,(H2,23,24,26,28)" 28G InChIKey InChI 1.03 AQPJGKCFASTZAW-UHFFFAOYSA-N 28G SMILES_CANONICAL CACTVS 3.385 "C=CCNC(=O)Nc1sc2nc(OCCN3CCOCC3)c(cc2n1)c4cccnc4" 28G SMILES CACTVS 3.385 "C=CCNC(=O)Nc1sc2nc(OCCN3CCOCC3)c(cc2n1)c4cccnc4" 28G SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C=CCNC(=O)Nc1nc2cc(c(nc2s1)OCCN3CCOCC3)c4cccnc4" 28G SMILES "OpenEye OEToolkits" 1.7.6 "C=CCNC(=O)Nc1nc2cc(c(nc2s1)OCCN3CCOCC3)c4cccnc4" # 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 28G "SYSTEMATIC NAME" ACDLabs 12.01 "1-{5-[2-(morpholin-4-yl)ethoxy]-6-(pyridin-3-yl)[1,3]thiazolo[5,4-b]pyridin-2-yl}-3-prop-2-en-1-ylurea" 28G "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "1-[5-(2-morpholin-4-ylethoxy)-6-pyridin-3-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-prop-2-enyl-urea" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 28G "Create component" 2013-09-10 RCSB 28G "Initial release" 2013-10-16 RCSB #