data_3NW # _chem_comp.id 3NW _chem_comp.name "1-[2-(2-{[2-(dimethylamino)ethyl]amino}-6-{2-[(1-methylethyl)amino]-1,3-thiazol-5-yl}pyrimidin-4-yl)benzyl]-3-ethylurea" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H34 N8 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-07-14 _chem_comp.pdbx_modified_date 2011-06-04 _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 482.645 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3NW _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 3NWW _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 3NW C1 C1 C 0 1 Y N N -3.561 0.922 20.469 0.768 1.624 -0.283 C1 3NW 1 3NW C2 C2 C 0 1 Y N N -2.929 1.044 21.722 1.276 0.319 -0.308 C2 3NW 2 3NW N3 N3 N 0 1 Y N N -2.393 2.265 22.103 0.434 -0.700 -0.491 N3 3NW 3 3NW C4 C4 C 0 1 Y N N -2.435 3.369 21.339 -0.863 -0.487 -0.647 C4 3NW 4 3NW N5 N5 N 0 1 Y N N -3.035 3.295 20.123 -1.378 0.732 -0.630 N5 3NW 5 3NW C6 C6 C 0 1 Y N N -3.600 2.094 19.672 -0.603 1.801 -0.447 C6 3NW 6 3NW C7 C7 C 0 1 Y N N -2.804 -0.090 22.680 2.720 0.075 -0.135 C7 3NW 7 3NW C8 C8 C 0 1 Y N N -2.998 -1.472 22.439 3.328 -1.130 -0.145 C8 3NW 8 3NW N9 N9 N 0 1 Y N N -2.780 -2.154 23.593 4.629 -1.081 0.031 N9 3NW 9 3NW C10 C10 C 0 1 Y N N -2.439 -1.408 24.677 5.161 0.095 0.190 C10 3NW 10 3NW S11 S11 S 0 1 Y N N -2.374 0.251 24.280 3.956 1.305 0.114 S11 3NW 11 3NW N12 N12 N 0 1 N N N -2.168 -1.984 26.004 6.508 0.333 0.387 N12 3NW 12 3NW C13 C13 C 0 1 N N N -1.704 -1.180 27.157 7.451 -0.788 0.428 C13 3NW 13 3NW C14 C14 C 0 1 N N N -0.204 -0.925 27.022 8.845 -0.295 0.034 C14 3NW 14 3NW C15 C15 C 0 1 N N N -1.858 -1.962 28.451 7.496 -1.365 1.844 C15 3NW 15 3NW N16 N16 N 0 1 N N N -1.865 4.508 21.841 -1.705 -1.570 -0.835 N16 3NW 16 3NW C17 C17 C 0 1 Y N N -5.595 1.695 15.716 -2.291 5.703 -0.392 C17 3NW 17 3NW C18 C18 C 0 1 Y N N -4.266 1.965 18.346 -1.191 3.163 -0.428 C18 3NW 18 3NW C19 C19 C 0 1 Y N N -3.593 2.312 17.099 -2.565 3.333 -0.592 C19 3NW 19 3NW C20 C20 C 0 1 Y N N -4.238 2.185 15.795 -3.107 4.602 -0.573 C20 3NW 20 3NW C21 C21 C 0 1 Y N N -6.267 1.348 16.947 -0.927 5.540 -0.229 C21 3NW 21 3NW C22 C22 C 0 1 Y N N -5.654 1.465 18.237 -0.373 4.277 -0.246 C22 3NW 22 3NW C23 C23 C 0 1 N N N -2.179 2.832 17.065 -3.456 2.134 -0.789 C23 3NW 23 3NW C24 C24 C 0 1 N N N 1.967 5.986 22.127 -2.752 -6.263 -1.544 C24 3NW 24 3NW N25 N25 N 0 1 N N N 0.503 6.188 22.007 -1.740 -5.294 -1.101 N25 3NW 25 3NW C26 C26 C 0 1 N N N -0.161 5.669 23.222 -2.290 -3.932 -1.078 C26 3NW 26 3NW C27 C27 C 0 1 N N N -0.859 4.359 22.908 -1.156 -2.928 -0.858 C27 3NW 27 3NW C28 C28 C 0 1 N N N 0.193 7.624 21.934 -1.195 -5.665 0.212 C28 3NW 28 3NW N29 N29 N 0 1 N N N -1.955 3.649 15.873 -3.726 1.507 0.507 N29 3NW 29 3NW C30 C30 C 0 1 N N N -0.782 3.574 15.196 -4.506 0.411 0.576 C30 3NW 30 3NW N31 N31 N 0 1 N N N -0.681 4.467 14.192 -4.755 -0.166 1.769 N31 3NW 31 3NW O32 O32 O 0 1 N N N 0.099 2.767 15.476 -4.986 -0.059 -0.438 O32 3NW 32 3NW C33 C33 C 0 1 N N N 0.532 4.464 13.365 -5.603 -1.358 1.844 C33 3NW 33 3NW C34 C34 C 0 1 N N N 0.116 4.318 11.894 -5.723 -1.807 3.301 C34 3NW 34 3NW H1 H1 H 0 1 N N N -3.991 -0.011 20.135 1.423 2.470 -0.137 H1 3NW 35 3NW H8 H8 H 0 1 N N N -3.274 -1.912 21.492 2.791 -2.057 -0.285 H8 3NW 36 3NW HN12 HN12 H 0 0 N N N -3.036 -2.384 26.297 6.829 1.241 0.498 HN12 3NW 37 3NW H13 H13 H 0 1 N N N -2.295 -0.252 27.174 7.128 -1.560 -0.270 H13 3NW 38 3NW H14 H14 H 0 1 N N N 0.145 -0.328 27.877 9.168 0.477 0.731 H14 3NW 39 3NW H14A H14A H 0 0 N N N 0.331 -1.886 27.003 9.547 -1.129 0.064 H14A 3NW 40 3NW H14B H14B H 0 0 N N N -0.008 -0.378 26.088 8.813 0.116 -0.975 H14B 3NW 41 3NW H15 H15 H 0 1 N N N -1.508 -1.349 29.295 7.819 -0.592 2.542 H15 3NW 42 3NW H15A H15A H 0 0 N N N -2.917 -2.220 28.600 6.503 -1.716 2.125 H15A 3NW 43 3NW H15B H15B H 0 0 N N N -1.260 -2.884 28.396 8.198 -2.199 1.874 H15B 3NW 44 3NW HN16 HN16 H 0 0 N N N -1.410 4.965 21.077 -2.657 -1.430 -0.951 HN16 3NW 45 3NW H17 H17 H 0 1 N N N -6.093 1.591 14.763 -2.719 6.695 -0.382 H17 3NW 46 3NW H20 H20 H 0 1 N N N -3.704 2.455 14.896 -4.172 4.735 -0.700 H20 3NW 47 3NW H21 H21 H 0 1 N N N -7.282 0.982 16.892 -0.294 6.404 -0.088 H21 3NW 48 3NW H22 H22 H 0 1 N N N -6.203 1.189 19.125 0.692 4.150 -0.118 H22 3NW 49 3NW H23 H23 H 0 1 N N N -2.001 3.447 17.960 -4.395 2.450 -1.243 H23 3NW 50 3NW H23A H23A H 0 0 N N N -1.484 1.980 17.052 -2.960 1.416 -1.443 H23A 3NW 51 3NW H24 H24 H 0 1 N N N 2.186 4.909 22.181 -3.087 -6.005 -2.548 H24 3NW 52 3NW H24A H24A H 0 0 N N N 2.470 6.419 21.250 -2.318 -7.263 -1.552 H24A 3NW 53 3NW H24B H24B H 0 0 N N N 2.332 6.480 23.040 -3.600 -6.240 -0.860 H24B 3NW 54 3NW H26 H26 H 0 1 N N N 0.592 5.502 24.006 -2.781 -3.723 -2.028 H26 3NW 55 3NW H26A H26A H 0 0 N N N -0.902 6.402 23.573 -3.014 -3.846 -0.268 H26A 3NW 56 3NW H27 H27 H 0 1 N N N -1.363 4.003 23.818 -0.432 -3.014 -1.668 H27 3NW 57 3NW H27A H27A H 0 0 N N N -0.104 3.629 22.579 -0.665 -3.138 0.092 H27A 3NW 58 3NW H28 H28 H 0 1 N N N -0.895 7.761 21.845 -0.732 -6.649 0.148 H28 3NW 59 3NW H28A H28A H 0 0 N N N 0.552 8.123 22.846 -0.449 -4.931 0.516 H28A 3NW 60 3NW H28B H28B H 0 0 N N N 0.690 8.062 21.056 -2.001 -5.688 0.946 H28B 3NW 61 3NW HN29 HN29 H 0 0 N N N -2.673 4.268 15.554 -3.343 1.882 1.316 HN29 3NW 62 3NW HN31 HN31 H 0 0 N N N -1.418 5.119 14.014 -4.372 0.209 2.578 HN31 3NW 63 3NW H33 H33 H 0 1 N N N 1.082 5.406 13.505 -6.593 -1.125 1.453 H33 3NW 64 3NW H33A H33A H 0 0 N N N 1.179 3.623 13.655 -5.158 -2.158 1.252 H33A 3NW 65 3NW H34 H34 H 0 1 N N N 1.013 4.314 11.257 -6.354 -2.694 3.357 H34 3NW 66 3NW H34A H34A H 0 0 N N N -0.433 3.374 11.760 -4.733 -2.041 3.692 H34A 3NW 67 3NW H34B H34B H 0 0 N N N -0.531 5.162 11.611 -6.168 -1.007 3.893 H34B 3NW 68 # 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 3NW C6 C1 DOUB Y N 1 3NW C1 C2 SING Y N 2 3NW C1 H1 SING N N 3 3NW C2 N3 DOUB Y N 4 3NW C2 C7 SING Y N 5 3NW C4 N3 SING Y N 6 3NW N5 C4 DOUB Y N 7 3NW C4 N16 SING N N 8 3NW C6 N5 SING Y N 9 3NW C18 C6 SING Y N 10 3NW C8 C7 DOUB Y N 11 3NW C7 S11 SING Y N 12 3NW C8 N9 SING Y N 13 3NW C8 H8 SING N N 14 3NW N9 C10 DOUB Y N 15 3NW S11 C10 SING Y N 16 3NW C10 N12 SING N N 17 3NW N12 C13 SING N N 18 3NW N12 HN12 SING N N 19 3NW C14 C13 SING N N 20 3NW C13 C15 SING N N 21 3NW C13 H13 SING N N 22 3NW C14 H14 SING N N 23 3NW C14 H14A SING N N 24 3NW C14 H14B SING N N 25 3NW C15 H15 SING N N 26 3NW C15 H15A SING N N 27 3NW C15 H15B SING N N 28 3NW N16 C27 SING N N 29 3NW N16 HN16 SING N N 30 3NW C17 C20 DOUB Y N 31 3NW C17 C21 SING Y N 32 3NW C17 H17 SING N N 33 3NW C19 C18 DOUB Y N 34 3NW C22 C18 SING Y N 35 3NW C20 C19 SING Y N 36 3NW C23 C19 SING N N 37 3NW C20 H20 SING N N 38 3NW C21 C22 DOUB Y N 39 3NW C21 H21 SING N N 40 3NW C22 H22 SING N N 41 3NW N29 C23 SING N N 42 3NW C23 H23 SING N N 43 3NW C23 H23A SING N N 44 3NW N25 C24 SING N N 45 3NW C24 H24 SING N N 46 3NW C24 H24A SING N N 47 3NW C24 H24B SING N N 48 3NW C28 N25 SING N N 49 3NW N25 C26 SING N N 50 3NW C27 C26 SING N N 51 3NW C26 H26 SING N N 52 3NW C26 H26A SING N N 53 3NW C27 H27 SING N N 54 3NW C27 H27A SING N N 55 3NW C28 H28 SING N N 56 3NW C28 H28A SING N N 57 3NW C28 H28B SING N N 58 3NW C30 N29 SING N N 59 3NW N29 HN29 SING N N 60 3NW N31 C30 SING N N 61 3NW C30 O32 DOUB N N 62 3NW C33 N31 SING N N 63 3NW N31 HN31 SING N N 64 3NW C34 C33 SING N N 65 3NW C33 H33 SING N N 66 3NW C33 H33A SING N N 67 3NW C34 H34 SING N N 68 3NW C34 H34A SING N N 69 3NW C34 H34B SING N N 70 # 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 3NW SMILES ACDLabs 12.01 "O=C(NCC)NCc1ccccc1c3nc(nc(c2sc(nc2)NC(C)C)c3)NCCN(C)C" 3NW SMILES_CANONICAL CACTVS 3.370 "CCNC(=O)NCc1ccccc1c2cc(nc(NCCN(C)C)n2)c3sc(NC(C)C)nc3" 3NW SMILES CACTVS 3.370 "CCNC(=O)NCc1ccccc1c2cc(nc(NCCN(C)C)n2)c3sc(NC(C)C)nc3" 3NW SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CCNC(=O)NCc1ccccc1c2cc(nc(n2)NCCN(C)C)c3cnc(s3)NC(C)C" 3NW SMILES "OpenEye OEToolkits" 1.7.0 "CCNC(=O)NCc1ccccc1c2cc(nc(n2)NCCN(C)C)c3cnc(s3)NC(C)C" 3NW InChI InChI 1.03 "InChI=1S/C24H34N8OS/c1-6-25-23(33)27-14-17-9-7-8-10-18(17)19-13-20(21-15-28-24(34-21)29-16(2)3)31-22(30-19)26-11-12-32(4)5/h7-10,13,15-16H,6,11-12,14H2,1-5H3,(H,28,29)(H2,25,27,33)(H,26,30,31)" 3NW InChIKey InChI 1.03 JQWPDTBHOVYRPB-UHFFFAOYSA-N # 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 3NW "SYSTEMATIC NAME" ACDLabs 12.01 "1-[2-(2-{[2-(dimethylamino)ethyl]amino}-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl)benzyl]-3-ethylurea" 3NW "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "1-[[2-[2-(2-dimethylaminoethylamino)-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]-3-ethyl-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 3NW "Create component" 2010-07-14 RCSB 3NW "Modify aromatic_flag" 2011-06-04 RCSB 3NW "Modify descriptor" 2011-06-04 RCSB #