data_1BK # _chem_comp.id 1BK _chem_comp.name "trans-4-[(4-{4-[3-(methylsulfonyl)propoxy]-1H-indazol-1-yl}pyrimidin-2-yl)amino]cyclohexanol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H27 N5 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-11-26 _chem_comp.pdbx_modified_date 2013-10-25 _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 445.535 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1BK _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 4HYU _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 1BK N1 N1 N 0 1 N N N -3.804 -0.814 9.123 -4.813 -0.602 0.040 N1 1BK 1 1BK C2 C2 C 0 1 Y N N -2.775 -1.306 9.907 -4.087 0.568 0.172 C2 1BK 2 1BK N3 N3 N 0 1 Y N N -2.052 -2.343 9.488 -4.728 1.703 0.408 N3 1BK 3 1BK C4 C4 C 0 1 Y N N -1.057 -2.824 10.238 -4.068 2.843 0.541 C4 1BK 4 1BK C5 C5 C 0 1 Y N N -0.777 -2.247 11.468 -2.690 2.843 0.430 C5 1BK 5 1BK C6 C6 C 0 1 Y N N -1.544 -1.147 11.874 -2.043 1.632 0.180 C6 1BK 6 1BK N7 N7 N 0 1 Y N N -2.524 -0.727 11.073 -2.768 0.525 0.064 N7 1BK 7 1BK N8 N8 N 0 1 Y N N -1.304 -0.530 13.106 -0.656 1.584 0.061 N8 1BK 8 1BK N9 N9 N 0 1 Y N N -0.462 -1.072 14.076 0.164 2.653 -0.315 N9 1BK 9 1BK C10 C10 C 0 1 Y N N -0.419 -0.315 15.123 1.411 2.277 -0.329 C10 1BK 10 1BK C11 C11 C 0 1 Y N N -1.846 0.642 13.606 0.127 0.481 0.299 C11 1BK 11 1BK C12 C12 C 0 1 Y N N -1.302 0.814 14.892 1.458 0.870 0.058 C12 1BK 12 1BK C13 C13 C 0 1 Y N N -1.638 1.920 15.691 2.496 -0.059 0.222 C13 1BK 13 1BK C14 C14 C 0 1 Y N N -2.542 2.855 15.211 2.199 -1.348 0.618 C14 1BK 14 1BK C15 C15 C 0 1 Y N N -3.079 2.692 13.927 0.884 -1.726 0.854 C15 1BK 15 1BK C16 C16 C 0 1 Y N N -2.741 1.603 13.136 -0.145 -0.826 0.695 C16 1BK 16 1BK C17 C17 C 0 1 N N N -4.663 0.267 9.627 -6.274 -0.576 0.156 C17 1BK 17 1BK C18 C18 C 0 1 N N N -5.795 -0.321 10.487 -6.776 -1.953 0.594 C18 1BK 18 1BK C19 C19 C 0 1 N N N -6.657 0.814 11.050 -8.301 -1.925 0.715 C19 1BK 19 1BK C20 C20 C 0 1 N N N -7.303 1.573 9.886 -8.914 -1.565 -0.640 C20 1BK 20 1BK C21 C21 C 0 1 N N N -6.219 2.160 8.964 -8.411 -0.188 -1.077 C21 1BK 21 1BK C22 C22 C 0 1 N N N -5.260 1.064 8.460 -6.887 -0.216 -1.198 C22 1BK 22 1BK O23 O23 O 0 1 N N N -8.105 2.620 10.430 -10.338 -1.539 -0.526 O23 1BK 23 1BK O24 O24 O 0 1 N N N -1.070 1.953 16.927 3.783 0.306 -0.008 O24 1BK 24 1BK C25 C25 C 0 1 N N N -0.794 3.248 17.462 4.785 -0.696 0.180 C25 1BK 25 1BK C26 C26 C 0 1 N N N 0.371 3.093 18.454 6.163 -0.102 -0.124 C26 1BK 26 1BK C27 C27 C 0 1 N N N -0.021 2.097 19.543 7.235 -1.175 0.077 C27 1BK 27 1BK S28 S28 S 0 1 N N N 1.297 1.899 20.785 8.868 -0.472 -0.283 S28 1BK 28 1BK C29 C29 C 0 1 N N N 0.446 0.679 21.827 9.960 -1.889 0.015 C29 1BK 29 1BK O30 O30 O 0 1 N N N 2.454 1.292 20.218 8.924 -0.139 -1.663 O30 1BK 30 1BK O31 O31 O 0 1 N N N 1.444 3.106 21.526 9.153 0.530 0.684 O31 1BK 31 1BK H1 H1 H 0 1 N N N -4.404 -1.587 8.917 -4.356 -1.440 -0.133 H1 1BK 32 1BK H2 H2 H 0 1 N N N -0.471 -3.661 9.887 -4.599 3.763 0.733 H2 1BK 33 1BK H3 H3 H 0 1 N N N 0.011 -2.635 12.096 -2.127 3.759 0.533 H3 1BK 34 1BK H4 H4 H 0 1 N N N 0.169 -0.491 16.012 2.259 2.896 -0.582 H4 1BK 35 1BK H5 H5 H 0 1 N N N -2.829 3.700 15.820 2.995 -2.067 0.745 H5 1BK 36 1BK H6 H6 H 0 1 N N N -3.770 3.429 13.545 0.666 -2.737 1.163 H6 1BK 37 1BK H7 H7 H 0 1 N N N -3.173 1.499 12.152 -1.164 -1.132 0.879 H7 1BK 38 1BK H8 H8 H 0 1 N N N -4.067 0.949 10.251 -6.565 0.169 0.897 H8 1BK 39 1BK H9 H9 H 0 1 N N N -6.419 -0.982 9.868 -6.484 -2.698 -0.147 H9 1BK 40 1BK H10 H10 H 0 1 N N N -5.362 -0.898 11.317 -6.339 -2.210 1.559 H10 1BK 41 1BK H11 H11 H 0 1 N N N -6.027 1.501 11.634 -8.658 -2.907 1.026 H11 1BK 42 1BK H12 H12 H 0 1 N N N -7.441 0.395 11.698 -8.592 -1.180 1.455 H12 1BK 43 1BK H13 H13 H 0 1 N N N -7.924 0.875 9.305 -8.622 -2.310 -1.380 H13 1BK 44 1BK H14 H14 H 0 1 N N N -5.642 2.912 9.522 -8.848 0.069 -2.042 H14 1BK 45 1BK H15 H15 H 0 1 N N N -6.704 2.637 8.100 -8.703 0.557 -0.336 H15 1BK 46 1BK H16 H16 H 0 1 N N N -5.814 0.377 7.803 -6.529 0.766 -1.510 H16 1BK 47 1BK H17 H17 H 0 1 N N N -4.444 1.535 7.893 -6.595 -0.960 -1.939 H17 1BK 48 1BK H18 H18 H 0 1 N N N -8.770 2.248 10.997 -10.794 -1.317 -1.349 H18 1BK 49 1BK H19 H19 H 0 1 N N N -0.511 3.937 16.653 4.760 -1.046 1.212 H19 1BK 50 1BK H20 H20 H 0 1 N N N -1.682 3.638 17.982 4.594 -1.532 -0.493 H20 1BK 51 1BK H21 H21 H 0 1 N N N 1.260 2.724 17.922 6.188 0.248 -1.156 H21 1BK 52 1BK H22 H22 H 0 1 N N N 0.596 4.068 18.912 6.354 0.734 0.548 H22 1BK 53 1BK H23 H23 H 0 1 N N N -0.931 2.458 20.044 7.210 -1.525 1.109 H23 1BK 54 1BK H24 H24 H 0 1 N N N -0.221 1.121 19.077 7.043 -2.011 -0.595 H24 1BK 55 1BK H25 H25 H 0 1 N N N 1.091 0.407 22.675 9.689 -2.704 -0.656 H25 1BK 56 1BK H26 H26 H 0 1 N N N -0.493 1.111 22.205 10.994 -1.596 -0.170 H26 1BK 57 1BK H27 H27 H 0 1 N N N 0.224 -0.219 21.232 9.855 -2.218 1.048 H27 1BK 58 # 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 1BK C22 C21 SING N N 1 1BK C22 C17 SING N N 2 1BK C21 C20 SING N N 3 1BK N1 C17 SING N N 4 1BK N1 C2 SING N N 5 1BK N3 C2 DOUB Y N 6 1BK N3 C4 SING Y N 7 1BK C17 C18 SING N N 8 1BK C20 O23 SING N N 9 1BK C20 C19 SING N N 10 1BK C2 N7 SING Y N 11 1BK C4 C5 DOUB Y N 12 1BK C18 C19 SING N N 13 1BK N7 C6 DOUB Y N 14 1BK C5 C6 SING Y N 15 1BK C6 N8 SING N N 16 1BK N8 C11 SING Y N 17 1BK N8 N9 SING Y N 18 1BK C16 C11 DOUB Y N 19 1BK C16 C15 SING Y N 20 1BK C11 C12 SING Y N 21 1BK C15 C14 DOUB Y N 22 1BK N9 C10 DOUB Y N 23 1BK C12 C10 SING Y N 24 1BK C12 C13 DOUB Y N 25 1BK C14 C13 SING Y N 26 1BK C13 O24 SING N N 27 1BK O24 C25 SING N N 28 1BK C25 C26 SING N N 29 1BK C26 C27 SING N N 30 1BK C27 S28 SING N N 31 1BK O30 S28 DOUB N N 32 1BK S28 O31 DOUB N N 33 1BK S28 C29 SING N N 34 1BK N1 H1 SING N N 35 1BK C4 H2 SING N N 36 1BK C5 H3 SING N N 37 1BK C10 H4 SING N N 38 1BK C14 H5 SING N N 39 1BK C15 H6 SING N N 40 1BK C16 H7 SING N N 41 1BK C17 H8 SING N N 42 1BK C18 H9 SING N N 43 1BK C18 H10 SING N N 44 1BK C19 H11 SING N N 45 1BK C19 H12 SING N N 46 1BK C20 H13 SING N N 47 1BK C21 H14 SING N N 48 1BK C21 H15 SING N N 49 1BK C22 H16 SING N N 50 1BK C22 H17 SING N N 51 1BK O23 H18 SING N N 52 1BK C25 H19 SING N N 53 1BK C25 H20 SING N N 54 1BK C26 H21 SING N N 55 1BK C26 H22 SING N N 56 1BK C27 H23 SING N N 57 1BK C27 H24 SING N N 58 1BK C29 H25 SING N N 59 1BK C29 H26 SING N N 60 1BK C29 H27 SING N N 61 # 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 1BK SMILES ACDLabs 12.01 "O=S(=O)(C)CCCOc1cccc2c1cnn2c3nc(ncc3)NC4CCC(O)CC4" 1BK InChI InChI 1.03 "InChI=1S/C21H27N5O4S/c1-31(28,29)13-3-12-30-19-5-2-4-18-17(19)14-23-26(18)20-10-11-22-21(25-20)24-15-6-8-16(27)9-7-15/h2,4-5,10-11,14-16,27H,3,6-9,12-13H2,1H3,(H,22,24,25)/t15-,16-" 1BK InChIKey InChI 1.03 QTUUSRHXDAHSAU-WKILWMFISA-N 1BK SMILES_CANONICAL CACTVS 3.370 "C[S](=O)(=O)CCCOc1cccc2n(ncc12)c3ccnc(N[C@@H]4CC[C@@H](O)CC4)n3" 1BK SMILES CACTVS 3.370 "C[S](=O)(=O)CCCOc1cccc2n(ncc12)c3ccnc(N[CH]4CC[CH](O)CC4)n3" 1BK SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CS(=O)(=O)CCCOc1cccc2c1cnn2c3ccnc(n3)NC4CCC(CC4)O" 1BK SMILES "OpenEye OEToolkits" 1.7.6 "CS(=O)(=O)CCCOc1cccc2c1cnn2c3ccnc(n3)NC4CCC(CC4)O" # 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 1BK "SYSTEMATIC NAME" ACDLabs 12.01 "trans-4-[(4-{4-[3-(methylsulfonyl)propoxy]-1H-indazol-1-yl}pyrimidin-2-yl)amino]cyclohexanol" 1BK "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-[[4-[4-(3-methylsulfonylpropoxy)indazol-1-yl]pyrimidin-2-yl]amino]cyclohexan-1-ol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 1BK "Create component" 2012-11-26 RCSB 1BK "Initial release" 2013-10-30 RCSB #