data_2K5 # _chem_comp.id 2K5 _chem_comp.name "N~4~-{5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl}-N~2~-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H25 N7 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-11-14 _chem_comp.pdbx_modified_date 2013-12-13 _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 435.479 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2K5 _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 4NK9 _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 2K5 C21 C21 C 0 1 N N N 89.826 1.894 19.454 7.802 -0.834 -0.006 C21 2K5 1 2K5 O2 O2 O 0 1 N N N 89.555 1.753 18.052 6.641 -1.652 0.153 O2 2K5 2 2K5 C16 C16 C 0 1 Y N N 90.030 2.704 17.166 5.442 -1.017 0.215 C16 2K5 3 2K5 C15 C15 C 0 1 Y N N 89.317 2.822 15.948 4.274 -1.750 0.374 C15 2K5 4 2K5 C17 C17 C 0 1 Y N N 91.194 3.476 17.412 5.383 0.366 0.124 C17 2K5 5 2K5 C18 C18 C 0 1 Y N N 91.605 4.394 16.432 4.158 1.011 0.188 C18 2K5 6 2K5 O1 O1 O 0 1 N N N 92.730 5.198 16.562 4.098 2.366 0.099 O1 2K5 7 2K5 C20 C20 C 0 1 N N N 93.244 5.505 17.864 5.336 3.061 -0.059 C20 2K5 8 2K5 C19 C19 C 0 1 Y N N 90.905 4.535 15.226 2.993 0.273 0.343 C19 2K5 9 2K5 C14 C14 C 0 1 Y N N 89.753 3.756 14.990 3.055 -1.104 0.443 C14 2K5 10 2K5 C13 C13 C 0 1 N N N 89.040 3.883 13.660 1.789 -1.904 0.610 C13 2K5 11 2K5 C12 C12 C 0 1 N N N 90.044 3.441 12.542 1.240 -2.284 -0.767 C12 2K5 12 2K5 C11 C11 C 0 1 Y N N 89.408 2.744 11.409 -0.026 -3.083 -0.600 C11 2K5 13 2K5 C10 C10 C 0 1 Y N N 88.658 3.289 10.349 -1.271 -2.579 -0.439 C10 2K5 14 2K5 N5 N5 N 0 1 Y N N 89.502 1.405 11.267 -0.121 -4.430 -0.591 N5 2K5 15 2K5 N6 N6 N 0 1 Y N N 88.783 1.133 10.158 -1.468 -4.769 -0.412 N6 2K5 16 2K5 C9 C9 C 0 1 Y N N 88.277 2.222 9.572 -2.161 -3.659 -0.320 C9 2K5 17 2K5 N4 N4 N 0 1 N N N 87.472 2.205 8.434 -3.546 -3.567 -0.136 N4 2K5 18 2K5 C8 C8 C 0 1 Y N N 86.470 3.090 8.041 -4.137 -2.330 0.068 C8 2K5 19 2K5 C7 C7 C 0 1 Y N N 85.466 2.747 7.133 -5.500 -2.235 0.363 C7 2K5 20 2K5 C6 C6 C 0 1 Y N N 84.526 3.733 6.849 -6.046 -0.982 0.558 C6 2K5 21 2K5 N2 N2 N 0 1 Y N N 84.531 4.987 7.418 -5.268 0.087 0.461 N2 2K5 22 2K5 N3 N3 N 0 1 Y N N 86.491 4.349 8.647 -3.416 -1.216 -0.009 N3 2K5 23 2K5 C5 C5 C 0 1 Y N N 85.516 5.221 8.296 -3.979 -0.033 0.179 C5 2K5 24 2K5 N1 N1 N 0 1 N N N 85.538 6.435 8.883 -3.201 1.108 0.086 N1 2K5 25 2K5 C4 C4 C 0 1 N N N 86.479 6.859 9.920 -3.804 2.426 0.298 C4 2K5 26 2K5 C3 C3 C 0 1 Y N N 86.160 6.306 11.263 -2.750 3.492 0.141 C3 2K5 27 2K5 C2 C2 C 0 1 Y N N 85.468 5.231 11.662 -2.408 4.132 -1.002 C2 2K5 28 2K5 O O O 0 1 Y N N 86.645 6.973 12.360 -1.971 3.997 1.107 O 2K5 29 2K5 N N N 0 1 Y N N 86.214 6.255 13.496 -1.219 4.841 0.676 N 2K5 30 2K5 C1 C1 C 0 1 Y N N 85.529 5.246 13.059 -1.384 5.021 -0.603 C1 2K5 31 2K5 C C C 0 1 N N N 84.909 4.283 14.024 -0.633 5.987 -1.482 C 2K5 32 2K5 H1 H1 H 0 1 N N N 89.375 1.053 20.002 7.878 -0.145 0.835 H1 2K5 33 2K5 H2 H2 H 0 1 N N N 90.914 1.898 19.619 8.690 -1.465 -0.041 H2 2K5 34 2K5 H3 H3 H 0 1 N N N 89.397 2.840 19.817 7.722 -0.267 -0.934 H3 2K5 35 2K5 H4 H4 H 0 1 N N N 88.452 2.204 15.757 4.319 -2.827 0.445 H4 2K5 36 2K5 H5 H5 H 0 1 N N N 91.751 3.361 18.330 6.291 0.938 0.005 H5 2K5 37 2K5 H6 H6 H 0 1 N N N 94.131 6.148 17.766 5.825 2.729 -0.975 H6 2K5 38 2K5 H7 H7 H 0 1 N N N 92.473 6.029 18.448 5.146 4.133 -0.116 H7 2K5 39 2K5 H8 H8 H 0 1 N N N 93.522 4.573 18.377 5.982 2.852 0.794 H8 2K5 40 2K5 H9 H9 H 0 1 N N N 91.246 5.238 14.480 2.039 0.775 0.393 H9 2K5 41 2K5 H10 H10 H 0 1 N N N 88.732 4.927 13.497 2.003 -2.809 1.178 H10 2K5 42 2K5 H11 H11 H 0 1 N N N 88.153 3.233 13.646 1.049 -1.306 1.143 H11 2K5 43 2K5 H12 H12 H 0 1 N N N 90.787 2.766 12.991 1.026 -1.379 -1.336 H12 2K5 44 2K5 H13 H13 H 0 1 N N N 90.550 4.338 12.157 1.979 -2.882 -1.301 H13 2K5 45 2K5 H14 H14 H 0 1 N N N 88.429 4.331 10.181 -1.533 -1.532 -0.407 H14 2K5 46 2K5 H15 H15 H 0 1 N N N 89.994 0.760 11.852 0.616 -5.053 -0.691 H15 2K5 47 2K5 H16 H16 H 0 1 N N N 87.638 1.445 7.806 -4.092 -4.369 -0.151 H16 2K5 48 2K5 H17 H17 H 0 1 N N N 85.421 1.769 6.676 -6.112 -3.122 0.437 H17 2K5 49 2K5 H18 H18 H 0 1 N N N 83.745 3.501 6.140 -7.096 -0.874 0.788 H18 2K5 50 2K5 H19 H19 H 0 1 N N N 85.656 7.088 8.135 -2.256 1.035 -0.119 H19 2K5 51 2K5 H20 H20 H 0 1 N N N 87.487 6.525 9.635 -4.594 2.586 -0.436 H20 2K5 52 2K5 H21 H21 H 0 1 N N N 86.461 7.957 9.981 -4.225 2.476 1.302 H21 2K5 53 2K5 H22 H22 H 0 1 N N N 84.968 4.506 11.037 -2.822 3.996 -1.990 H22 2K5 54 2K5 H23 H23 H 0 1 N N N 85.142 4.594 15.053 -1.156 6.944 -1.500 H23 2K5 55 2K5 H24 H24 H 0 1 N N N 83.818 4.273 13.882 0.373 6.130 -1.089 H24 2K5 56 2K5 H25 H25 H 0 1 N N N 85.311 3.275 13.845 -0.575 5.587 -2.495 H25 2K5 57 # 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 2K5 C6 C7 DOUB Y N 1 2K5 C6 N2 SING Y N 2 2K5 C7 C8 SING Y N 3 2K5 N2 C5 DOUB Y N 4 2K5 C8 N4 SING N N 5 2K5 C8 N3 DOUB Y N 6 2K5 C5 N3 SING Y N 7 2K5 C5 N1 SING N N 8 2K5 N4 C9 SING N N 9 2K5 N1 C4 SING N N 10 2K5 C9 N6 DOUB Y N 11 2K5 C9 C10 SING Y N 12 2K5 C4 C3 SING N N 13 2K5 N6 N5 SING Y N 14 2K5 C10 C11 DOUB Y N 15 2K5 C3 C2 DOUB Y N 16 2K5 C3 O SING Y N 17 2K5 N5 C11 SING Y N 18 2K5 C11 C12 SING N N 19 2K5 C2 C1 SING Y N 20 2K5 O N SING Y N 21 2K5 C12 C13 SING N N 22 2K5 C1 N DOUB Y N 23 2K5 C1 C SING N N 24 2K5 C13 C14 SING N N 25 2K5 C14 C19 DOUB Y N 26 2K5 C14 C15 SING Y N 27 2K5 C19 C18 SING Y N 28 2K5 C15 C16 DOUB Y N 29 2K5 C18 O1 SING N N 30 2K5 C18 C17 DOUB Y N 31 2K5 O1 C20 SING N N 32 2K5 C16 C17 SING Y N 33 2K5 C16 O2 SING N N 34 2K5 O2 C21 SING N N 35 2K5 C21 H1 SING N N 36 2K5 C21 H2 SING N N 37 2K5 C21 H3 SING N N 38 2K5 C15 H4 SING N N 39 2K5 C17 H5 SING N N 40 2K5 C20 H6 SING N N 41 2K5 C20 H7 SING N N 42 2K5 C20 H8 SING N N 43 2K5 C19 H9 SING N N 44 2K5 C13 H10 SING N N 45 2K5 C13 H11 SING N N 46 2K5 C12 H12 SING N N 47 2K5 C12 H13 SING N N 48 2K5 C10 H14 SING N N 49 2K5 N5 H15 SING N N 50 2K5 N4 H16 SING N N 51 2K5 C7 H17 SING N N 52 2K5 C6 H18 SING N N 53 2K5 N1 H19 SING N N 54 2K5 C4 H20 SING N N 55 2K5 C4 H21 SING N N 56 2K5 C2 H22 SING N N 57 2K5 C H23 SING N N 58 2K5 C H24 SING N N 59 2K5 C H25 SING N N 60 # 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 2K5 SMILES ACDLabs 12.01 "O(c1cc(cc(OC)c1)CCc2cc(nn2)Nc3nc(ncc3)NCc4onc(c4)C)C" 2K5 InChI InChI 1.03 "InChI=1S/C22H25N7O3/c1-14-8-19(32-29-14)13-24-22-23-7-6-20(26-22)25-21-11-16(27-28-21)5-4-15-9-17(30-2)12-18(10-15)31-3/h6-12H,4-5,13H2,1-3H3,(H3,23,24,25,26,27,28)" 2K5 InChIKey InChI 1.03 AQHXGQTWGFVXTB-UHFFFAOYSA-N 2K5 SMILES_CANONICAL CACTVS 3.385 "COc1cc(CCc2[nH]nc(Nc3ccnc(NCc4onc(C)c4)n3)c2)cc(OC)c1" 2K5 SMILES CACTVS 3.385 "COc1cc(CCc2[nH]nc(Nc3ccnc(NCc4onc(C)c4)n3)c2)cc(OC)c1" 2K5 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1cc(on1)CNc2nccc(n2)Nc3cc([nH]n3)CCc4cc(cc(c4)OC)OC" 2K5 SMILES "OpenEye OEToolkits" 1.7.6 "Cc1cc(on1)CNc2nccc(n2)Nc3cc([nH]n3)CCc4cc(cc(c4)OC)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 2K5 "SYSTEMATIC NAME" ACDLabs 12.01 "N~4~-{5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl}-N~2~-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine" 2K5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N4-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-N2-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 2K5 "Create component" 2013-11-14 RCSB 2K5 "Initial release" 2013-12-18 RCSB #