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 
# 
