data_07S # _chem_comp.id 07S _chem_comp.name "1-(morpholin-4-yl)-2-[4-(2-{[5-(pyridin-3-yl)-1,3-thiazol-2-yl]amino}pyridin-4-yl)piperazin-1-yl]ethanone" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H27 N7 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-10-03 _chem_comp.pdbx_modified_date 2012-04-06 _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 465.571 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 07S _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 3TKH _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 07S C1 C1 C 0 1 Y N N 11.516 -2.147 12.352 10.728 -0.914 -0.188 C1 07S 1 07S C2 C2 C 0 1 Y N N 12.504 -3.073 12.086 9.941 -1.950 0.284 C2 07S 2 07S C3 C3 C 0 1 Y N N 13.585 -2.662 11.327 8.569 -1.784 0.345 C3 07S 3 07S C4 C4 C 0 1 Y N N 13.623 -1.365 10.841 8.028 -0.563 -0.077 C4 07S 4 07S C5 C5 C 0 1 Y N N 12.575 -0.524 11.160 8.891 0.432 -0.540 C5 07S 5 07S N6 N6 N 0 1 Y N N 11.520 -0.880 11.908 10.192 0.228 -0.574 N6 07S 6 07S C11 C11 C 0 1 Y N N 14.759 -0.860 10.089 6.569 -0.334 -0.040 C11 07S 7 07S S12 S12 S 0 1 Y N N 16.251 -1.711 10.030 5.354 -1.483 0.514 S12 07S 8 07S C13 C13 C 0 1 Y N N 16.978 -0.395 9.174 4.116 -0.353 0.181 C13 07S 9 07S N14 N14 N 0 1 Y N N 16.152 0.601 8.918 4.623 0.745 -0.292 N14 07S 10 07S C15 C15 C 0 1 Y N N 14.913 0.345 9.436 5.933 0.793 -0.418 C15 07S 11 07S N16 N16 N 0 1 N N N 18.277 -0.333 8.772 2.764 -0.576 0.385 N16 07S 12 07S C17 C17 C 0 1 Y N N 19.255 -1.318 8.976 1.850 0.454 0.180 C17 07S 13 07S N18 N18 N 0 1 Y N N 18.990 -2.455 9.628 2.265 1.610 -0.316 N18 07S 14 07S C19 C19 C 0 1 Y N N 19.986 -3.334 9.764 1.434 2.615 -0.528 C19 07S 15 07S C20 C20 C 0 1 Y N N 21.257 -3.143 9.275 0.093 2.498 -0.238 C20 07S 16 07S C21 C21 C 0 1 Y N N 21.539 -1.976 8.592 -0.390 1.296 0.285 C21 07S 17 07S C22 C22 C 0 1 Y N N 20.510 -1.055 8.453 0.511 0.256 0.490 C22 07S 18 07S N26 N26 N 0 1 N N N 22.853 -1.747 8.107 -1.739 1.142 0.589 N26 07S 19 07S C27 C27 C 0 1 N N N 23.769 -2.880 8.074 -2.492 2.366 0.284 C27 07S 20 07S C28 C28 C 0 1 N N N 25.140 -2.355 8.459 -3.952 2.184 0.705 C28 07S 21 07S N29 N29 N 0 1 N N N 25.471 -1.144 7.641 -4.522 1.028 -0.002 N29 07S 22 07S C30 C30 C 0 1 N N N 24.429 -0.080 7.496 -3.769 -0.196 0.303 C30 07S 23 07S C31 C31 C 0 1 N N N 23.074 -0.671 7.152 -2.309 -0.013 -0.118 C31 07S 24 07S C40 C40 C 0 1 N N N 26.746 -0.538 8.096 -5.946 0.865 0.319 C40 07S 25 07S C41 C41 C 0 1 N N N 27.772 -0.734 7.022 -6.553 -0.163 -0.600 C41 07S 26 07S N44 N44 N 0 1 N N N 28.930 -1.319 7.498 -7.859 -0.479 -0.489 N44 07S 27 07S C45 C45 C 0 1 N N N 30.150 -0.538 7.588 -8.474 -1.480 -1.375 C45 07S 28 07S C46 C46 C 0 1 N N N 30.935 -0.900 8.838 -9.230 -2.493 -0.508 C46 07S 29 07S O47 O47 O 0 1 N N N 31.085 -2.322 8.928 -10.115 -1.794 0.370 O47 07S 30 07S C48 C48 C 0 1 N N N 29.819 -2.987 9.035 -9.455 -0.927 1.297 C48 07S 31 07S C49 C49 C 0 1 N N N 29.002 -2.742 7.776 -8.710 0.162 0.526 C49 07S 32 07S O58 O58 O 0 1 N N N 27.565 -0.385 5.867 -5.867 -0.706 -1.440 O58 07S 33 07S H1 H1 H 0 1 N N N 10.681 -2.464 12.960 11.799 -1.041 -0.236 H1 07S 34 07S H2 H2 H 0 1 N N N 12.436 -4.085 12.458 10.393 -2.878 0.601 H2 07S 35 07S H3 H3 H 0 1 N N N 14.393 -3.347 11.115 7.931 -2.576 0.708 H3 07S 36 07S H4 H4 H 0 1 N N N 12.607 0.487 10.782 8.489 1.378 -0.869 H4 07S 37 07S H5 H5 H 0 1 N N N 14.099 1.048 9.339 6.453 1.659 -0.801 H5 07S 38 07S H6 H6 H 0 1 N N N 18.561 0.493 8.285 2.454 -1.449 0.671 H6 07S 39 07S H7 H7 H 0 1 N N N 19.780 -4.254 10.292 1.813 3.542 -0.933 H7 07S 40 07S H8 H8 H 0 1 N N N 22.021 -3.892 9.422 -0.578 3.326 -0.415 H8 07S 41 07S H9 H9 H 0 1 N N N 20.690 -0.126 7.933 0.176 -0.688 0.894 H9 07S 42 07S H10 H10 H 0 1 N N N 23.444 -3.654 8.784 -2.058 3.205 0.829 H10 07S 43 07S H11 H11 H 0 1 N N N 23.798 -3.318 7.065 -2.444 2.565 -0.787 H11 07S 44 07S H12 H12 H 0 1 N N N 25.893 -3.135 8.275 -4.001 2.012 1.781 H12 07S 45 07S H13 H13 H 0 1 N N N 25.140 -2.085 9.525 -4.518 3.080 0.454 H13 07S 46 07S H15 H15 H 0 1 N N N 24.732 0.605 6.690 -3.817 -0.395 1.374 H15 07S 47 07S H16 H16 H 0 1 N N N 24.346 0.467 8.447 -4.203 -1.035 -0.242 H16 07S 48 07S H17 H17 H 0 1 N N N 22.285 0.091 7.237 -2.260 0.158 -1.193 H17 07S 49 07S H18 H18 H 0 1 N N N 23.070 -1.059 6.123 -1.743 -0.910 0.134 H18 07S 50 07S H19 H19 H 0 1 N N N 27.080 -1.024 9.024 -6.050 0.535 1.352 H19 07S 51 07S H20 H20 H 0 1 N N N 26.603 0.536 8.284 -6.459 1.818 0.188 H20 07S 52 07S H21 H21 H 0 1 N N N 30.771 -0.742 6.704 -9.169 -0.989 -2.056 H21 07S 53 07S H22 H22 H 0 1 N N N 29.889 0.530 7.626 -7.699 -1.991 -1.946 H22 07S 54 07S H23 H23 H 0 1 N N N 31.929 -0.432 8.791 -9.806 -3.162 -1.148 H23 07S 55 07S H24 H24 H 0 1 N N N 30.396 -0.535 9.724 -8.518 -3.073 0.078 H24 07S 56 07S H25 H25 H 0 1 N N N 29.273 -2.595 9.906 -10.193 -0.469 1.955 H25 07S 57 07S H26 H26 H 0 1 N N N 29.984 -4.068 9.159 -8.745 -1.502 1.890 H26 07S 58 07S H27 H27 H 0 1 N N N 27.985 -3.136 7.921 -8.090 0.738 1.214 H27 07S 59 07S H28 H28 H 0 1 N N N 29.480 -3.254 6.928 -9.429 0.821 0.039 H28 07S 60 # 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 07S O58 C41 DOUB N N 1 07S C41 N44 SING N N 2 07S C41 C40 SING N N 3 07S C31 C30 SING N N 4 07S C31 N26 SING N N 5 07S C30 N29 SING N N 6 07S N44 C45 SING N N 7 07S N44 C49 SING N N 8 07S C45 C46 SING N N 9 07S N29 C40 SING N N 10 07S N29 C28 SING N N 11 07S C49 C48 SING N N 12 07S C27 N26 SING N N 13 07S C27 C28 SING N N 14 07S N26 C21 SING N N 15 07S C22 C21 DOUB Y N 16 07S C22 C17 SING Y N 17 07S C21 C20 SING Y N 18 07S N16 C17 SING N N 19 07S N16 C13 SING N N 20 07S C46 O47 SING N N 21 07S N14 C13 DOUB Y N 22 07S N14 C15 SING Y N 23 07S O47 C48 SING N N 24 07S C17 N18 DOUB Y N 25 07S C13 S12 SING Y N 26 07S C20 C19 DOUB Y N 27 07S C15 C11 DOUB Y N 28 07S N18 C19 SING Y N 29 07S S12 C11 SING Y N 30 07S C11 C4 SING N N 31 07S C4 C5 DOUB Y N 32 07S C4 C3 SING Y N 33 07S C5 N6 SING Y N 34 07S C3 C2 DOUB Y N 35 07S N6 C1 DOUB Y N 36 07S C2 C1 SING Y N 37 07S C1 H1 SING N N 38 07S C2 H2 SING N N 39 07S C3 H3 SING N N 40 07S C5 H4 SING N N 41 07S C15 H5 SING N N 42 07S N16 H6 SING N N 43 07S C19 H7 SING N N 44 07S C20 H8 SING N N 45 07S C22 H9 SING N N 46 07S C27 H10 SING N N 47 07S C27 H11 SING N N 48 07S C28 H12 SING N N 49 07S C28 H13 SING N N 50 07S C30 H15 SING N N 51 07S C30 H16 SING N N 52 07S C31 H17 SING N N 53 07S C31 H18 SING N N 54 07S C40 H19 SING N N 55 07S C40 H20 SING N N 56 07S C45 H21 SING N N 57 07S C45 H22 SING N N 58 07S C46 H23 SING N N 59 07S C46 H24 SING N N 60 07S C48 H25 SING N N 61 07S C48 H26 SING N N 62 07S C49 H27 SING N N 63 07S C49 H28 SING N N 64 # 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 07S SMILES ACDLabs 12.01 "O=C(N1CCOCC1)CN5CCN(c2cc(ncc2)Nc3ncc(s3)c4cccnc4)CC5" 07S InChI InChI 1.03 "InChI=1S/C23H27N7O2S/c31-22(30-10-12-32-13-11-30)17-28-6-8-29(9-7-28)19-3-5-25-21(14-19)27-23-26-16-20(33-23)18-2-1-4-24-15-18/h1-5,14-16H,6-13,17H2,(H,25,26,27)" 07S InChIKey InChI 1.03 QCBHCZCWZWNPGE-UHFFFAOYSA-N 07S SMILES_CANONICAL CACTVS 3.370 "O=C(CN1CCN(CC1)c2ccnc(Nc3sc(cn3)c4cccnc4)c2)N5CCOCC5" 07S SMILES CACTVS 3.370 "O=C(CN1CCN(CC1)c2ccnc(Nc3sc(cn3)c4cccnc4)c2)N5CCOCC5" 07S SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "c1cc(cnc1)c2cnc(s2)Nc3cc(ccn3)N4CCN(CC4)CC(=O)N5CCOCC5" 07S SMILES "OpenEye OEToolkits" 1.7.2 "c1cc(cnc1)c2cnc(s2)Nc3cc(ccn3)N4CCN(CC4)CC(=O)N5CCOCC5" # 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 07S "SYSTEMATIC NAME" ACDLabs 12.01 "1-(morpholin-4-yl)-2-[4-(2-{[5-(pyridin-3-yl)-1,3-thiazol-2-yl]amino}pyridin-4-yl)piperazin-1-yl]ethanone" 07S "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "1-morpholin-4-yl-2-[4-[2-[(5-pyridin-3-yl-1,3-thiazol-2-yl)amino]pyridin-4-yl]piperazin-1-yl]ethanone" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 07S "Create component" 2011-10-03 RCSB #