data_9XA
# 
_chem_comp.id                                    9XA 
_chem_comp.name                                  "4-{6-(tert-butylsulfonyl)-7-[2-(4-methylpiperazin-1-yl)ethoxy]imidazo[1,2-a]pyridin-3-yl}-6-chloropyridin-2-amine" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H31 Cl N6 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-06-21 
_chem_comp.pdbx_modified_date                    2017-10-20 
_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                        507.049 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     9XA 
_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        5W5O 
_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 
9XA C2   C1  C  0 1 Y N N 1.757  15.021 93.404 -0.847 2.293  0.765  C2   9XA 1  
9XA C3   C2  C  0 1 Y N N 0.634  14.197 92.944 0.518  1.998  0.929  C3   9XA 2  
9XA C11  C3  C  0 1 N N N -1.927 12.694 92.727 3.143  1.479  1.256  C11  9XA 3  
9XA C12  C4  C  0 1 N N N -3.367 12.527 92.153 4.573  0.947  1.375  C12  9XA 4  
9XA C14  C5  C  0 1 Y N N 3.103  18.087 94.797 -4.221 1.197  -0.074 C14  9XA 5  
9XA C15  C6  C  0 1 N N N -5.575 12.689 93.285 5.185  1.684  -0.849 C15  9XA 6  
9XA C16  C7  C  0 1 N N N -6.316 12.947 91.946 5.608  1.199  -2.238 C16  9XA 7  
9XA C18  C8  C  0 1 N N N -5.373 10.715 91.183 6.746  -0.686 -1.233 C18  9XA 8  
9XA C19  C9  C  0 1 N N N -4.791 10.543 92.611 6.323  -0.201 0.157  C19  9XA 9  
9XA C20  C10 C  0 1 Y N N 2.275  18.712 95.723 -5.462 1.722  0.302  C20  9XA 10 
9XA C21  C11 C  0 1 Y N N 2.640  19.948 96.261 -6.616 1.055  -0.079 C21  9XA 11 
9XA C23  C12 C  0 1 Y N N 4.633  19.966 94.993 -5.396 -0.589 -1.160 C23  9XA 12 
9XA C24  C13 C  0 1 Y N N 4.289  18.721 94.431 -4.202 0.011  -0.824 C24  9XA 13 
9XA C27  C14 C  0 1 N N N -6.631 12.167 89.664 7.962  1.358  -1.692 C27  9XA 14 
9XA N1   N1  N  0 1 Y N N 1.590  16.214 93.883 -1.713 1.303  0.382  N1   9XA 15 
9XA C4   C15 C  0 1 Y N N -0.589 14.714 93.085 0.959  0.723  0.704  C4   9XA 16 
9XA C5   C16 C  0 1 Y N N -0.701 16.050 93.707 0.041  -0.271 0.311  C5   9XA 17 
9XA C6   C17 C  0 1 Y N N 0.399  16.733 94.047 -1.264 0.034  0.160  C6   9XA 18 
9XA C7   C18 C  0 1 Y N N 2.773  16.740 94.190 -2.966 1.875  0.302  C7   9XA 19 
9XA C8   C19 C  0 1 Y N N 3.745  15.859 93.880 -2.820 3.191  0.638  C8   9XA 20 
9XA N9   N2  N  0 1 Y N N 2.978  14.755 93.356 -1.538 3.419  0.908  N9   9XA 21 
9XA O10  O1  O  0 1 N N N -1.723 14.117 92.686 2.273  0.418  0.856  O10  9XA 22 
9XA N13  N3  N  0 1 N N N -4.350 11.872 93.078 5.052  0.530  0.051  N13  9XA 23 
9XA N17  N4  N  0 1 N N N -6.441 11.751 91.073 6.879  0.469  -2.132 N17  9XA 24 
9XA N22  N5  N  0 1 Y N N 3.797  20.526 95.892 -6.550 -0.064 -0.787 N22  9XA 25 
9XA CL25 CL1 CL 0 0 N N N 6.121  20.833 94.543 -5.384 -2.057 -2.087 CL25 9XA 26 
9XA N26  N6  N  0 1 N N N 1.862  20.599 97.165 -7.857 1.564  0.287  N26  9XA 27 
9XA S28  S1  S  0 1 N N N -2.264 16.796 93.971 0.599  -1.916 0.017  S28  9XA 28 
9XA O29  O2  O  0 1 N N N -2.043 18.245 93.938 -0.477 -2.532 -0.678 O29  9XA 29 
9XA O30  O3  O  0 1 N N N -3.225 16.244 93.002 1.869  -1.750 -0.599 O30  9XA 30 
9XA C31  C20 C  0 1 N N N -2.819 16.367 95.652 0.782  -2.634 1.672  C31  9XA 31 
9XA C32  C21 C  0 1 N N N -2.023 15.140 96.134 1.367  -4.043 1.555  C32  9XA 32 
9XA C33  C22 C  0 1 N N N -2.541 17.582 96.567 1.722  -1.761 2.506  C33  9XA 33 
9XA C34  C23 C  0 1 N N N -4.338 16.081 95.668 -0.586 -2.705 2.352  C34  9XA 34 
9XA H1   H1  H  0 1 N N N 0.789  13.219 92.512 1.210  2.770  1.231  H1   9XA 35 
9XA H2   H2  H  0 1 N N N -1.867 12.316 93.758 2.819  1.870  2.220  H2   9XA 36 
9XA H3   H3  H  0 1 N N N -1.189 12.171 92.101 3.112  2.274  0.512  H3   9XA 37 
9XA H4   H4  H  0 1 N N N -3.751 13.526 91.900 5.221  1.732  1.765  H4   9XA 38 
9XA H5   H5  H  0 1 N N N -3.301 11.918 91.239 4.588  0.094  2.053  H5   9XA 39 
9XA H6   H6  H  0 1 N N N -5.291 13.655 93.729 5.939  2.366  -0.457 H6   9XA 40 
9XA H7   H7  H  0 1 N N N -6.250 12.155 93.970 4.228  2.201  -0.921 H7   9XA 41 
9XA H8   H8  H  0 1 N N N -5.765 13.721 91.392 4.841  0.538  -2.642 H8   9XA 42 
9XA H9   H9  H  0 1 N N N -7.328 13.311 92.177 5.735  2.056  -2.899 H9   9XA 43 
9XA H10  H10 H  0 1 N N N -5.796 9.750  90.865 7.703  -1.203 -1.161 H10  9XA 44 
9XA H11  H11 H  0 1 N N N -4.551 10.995 90.508 5.993  -1.368 -1.625 H11  9XA 45 
9XA H12  H12 H  0 1 N N N -5.564 10.146 93.286 6.195  -1.058 0.818  H12  9XA 46 
9XA H13  H13 H  0 1 N N N -3.936 9.852  92.586 7.089  0.460  0.561  H13  9XA 47 
9XA H14  H14 H  0 1 N N N 1.351  18.242 96.026 -5.520 2.633  0.879  H14  9XA 48 
9XA H15  H15 H  0 1 N N N 4.948  18.255 93.713 -3.264 -0.425 -1.133 H15  9XA 49 
9XA H16  H16 H  0 1 N N N -7.422 12.930 89.610 8.904  0.808  -1.687 H16  9XA 50 
9XA H17  H17 H  0 1 N N N -5.691 12.586 89.275 8.039  2.203  -2.375 H17  9XA 51 
9XA H18  H18 H  0 1 N N N -6.921 11.295 89.060 7.748  1.721  -0.687 H18  9XA 52 
9XA H19  H19 H  0 1 N N N 0.303  17.725 94.462 -1.961 -0.734 -0.141 H19  9XA 53 
9XA H20  H20 H  0 1 N N N 4.815  15.954 93.994 -3.613 3.924  0.675  H20  9XA 54 
9XA H23  H23 H  0 1 N N N 2.302  21.458 97.427 -7.912 2.382  0.806  H23  9XA 55 
9XA H24  H24 H  0 1 N N N 0.969  20.793 96.758 -8.668 1.102  0.024  H24  9XA 56 
9XA H25  H25 H  0 1 N N N -2.347 14.868 97.149 2.342  -3.993 1.070  H25  9XA 57 
9XA H26  H26 H  0 1 N N N -2.204 14.295 95.453 1.477  -4.475 2.549  H26  9XA 58 
9XA H27  H27 H  0 1 N N N -0.950 15.380 96.144 0.698  -4.666 0.961  H27  9XA 59 
9XA H28  H28 H  0 1 N N N -2.867 17.352 97.592 1.305  -0.757 2.590  H28  9XA 60 
9XA H29  H29 H  0 1 N N N -1.463 17.803 96.566 1.832  -2.193 3.501  H29  9XA 61 
9XA H30  H30 H  0 1 N N N -3.095 18.456 96.194 2.697  -1.711 2.022  H30  9XA 62 
9XA H31  H31 H  0 1 N N N -4.653 15.824 96.690 -1.281 -3.252 1.715  H31  9XA 63 
9XA H32  H32 H  0 1 N N N -4.883 16.975 95.330 -0.491 -3.217 3.309  H32  9XA 64 
9XA H33  H33 H  0 1 N N N -4.560 15.240 94.994 -0.963 -1.695 2.516  H33  9XA 65 
# 
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 
9XA C27  N17 SING N N 1  
9XA N17  C18 SING N N 2  
9XA N17  C16 SING N N 3  
9XA C18  C19 SING N N 4  
9XA C16  C15 SING N N 5  
9XA C12  C11 SING N N 6  
9XA C12  N13 SING N N 7  
9XA C19  N13 SING N N 8  
9XA O10  C11 SING N N 9  
9XA O10  C4  SING N N 10 
9XA C3   C4  DOUB Y N 11 
9XA C3   C2  SING Y N 12 
9XA O30  S28 DOUB N N 13 
9XA N13  C15 SING N N 14 
9XA C4   C5  SING Y N 15 
9XA N9   C2  DOUB Y N 16 
9XA N9   C8  SING Y N 17 
9XA C2   N1  SING Y N 18 
9XA C5   S28 SING N N 19 
9XA C5   C6  DOUB Y N 20 
9XA C8   C7  DOUB Y N 21 
9XA N1   C6  SING Y N 22 
9XA N1   C7  SING Y N 23 
9XA O29  S28 DOUB N N 24 
9XA S28  C31 SING N N 25 
9XA C7   C14 SING N N 26 
9XA C24  C14 DOUB Y N 27 
9XA C24  C23 SING Y N 28 
9XA CL25 C23 SING N N 29 
9XA C14  C20 SING Y N 30 
9XA C23  N22 DOUB Y N 31 
9XA C31  C34 SING N N 32 
9XA C31  C32 SING N N 33 
9XA C31  C33 SING N N 34 
9XA C20  C21 DOUB Y N 35 
9XA N22  C21 SING Y N 36 
9XA C21  N26 SING N N 37 
9XA C3   H1  SING N N 38 
9XA C11  H2  SING N N 39 
9XA C11  H3  SING N N 40 
9XA C12  H4  SING N N 41 
9XA C12  H5  SING N N 42 
9XA C15  H6  SING N N 43 
9XA C15  H7  SING N N 44 
9XA C16  H8  SING N N 45 
9XA C16  H9  SING N N 46 
9XA C18  H10 SING N N 47 
9XA C18  H11 SING N N 48 
9XA C19  H12 SING N N 49 
9XA C19  H13 SING N N 50 
9XA C20  H14 SING N N 51 
9XA C24  H15 SING N N 52 
9XA C27  H16 SING N N 53 
9XA C27  H17 SING N N 54 
9XA C27  H18 SING N N 55 
9XA C6   H19 SING N N 56 
9XA C8   H20 SING N N 57 
9XA N26  H23 SING N N 58 
9XA N26  H24 SING N N 59 
9XA C32  H25 SING N N 60 
9XA C32  H26 SING N N 61 
9XA C32  H27 SING N N 62 
9XA C33  H28 SING N N 63 
9XA C33  H29 SING N N 64 
9XA C33  H30 SING N N 65 
9XA C34  H31 SING N N 66 
9XA C34  H32 SING N N 67 
9XA C34  H33 SING N N 68 
# 
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 
9XA SMILES           ACDLabs              12.01 "c14n(cc(c(c1)OCCN2CCN(CC2)C)S(C(C)(C)C)(=O)=O)c(c3cc(N)nc(c3)Cl)cn4"                                                                                              
9XA InChI            InChI                1.03  "InChI=1S/C23H31ClN6O3S/c1-23(2,3)34(31,32)19-15-30-17(16-11-20(24)27-21(25)12-16)14-26-22(30)13-18(19)33-10-9-29-7-5-28(4)6-8-29/h11-15H,5-10H2,1-4H3,(H2,25,27)" 
9XA InChIKey         InChI                1.03  PIIVPMZRLRQOTG-UHFFFAOYSA-N                                                                                                                                        
9XA SMILES_CANONICAL CACTVS               3.385 "CN1CCN(CCOc2cc3ncc(n3cc2[S](=O)(=O)C(C)(C)C)c4cc(N)nc(Cl)c4)CC1"                                                                                                  
9XA SMILES           CACTVS               3.385 "CN1CCN(CCOc2cc3ncc(n3cc2[S](=O)(=O)C(C)(C)C)c4cc(N)nc(Cl)c4)CC1"                                                                                                  
9XA SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)(C)S(=O)(=O)c1cn2c(cc1OCCN3CCN(CC3)C)ncc2c4cc(nc(c4)Cl)N"                                                                                                    
9XA SMILES           "OpenEye OEToolkits" 2.0.6 "CC(C)(C)S(=O)(=O)c1cn2c(cc1OCCN3CCN(CC3)C)ncc2c4cc(nc(c4)Cl)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 
9XA "SYSTEMATIC NAME" ACDLabs              12.01 "4-{6-(tert-butylsulfonyl)-7-[2-(4-methylpiperazin-1-yl)ethoxy]imidazo[1,2-a]pyridin-3-yl}-6-chloropyridin-2-amine"      
9XA "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-[6-~{tert}-butylsulfonyl-7-[2-(4-methylpiperazin-1-yl)ethoxy]imidazo[1,2-a]pyridin-3-yl]-6-chloranyl-pyridin-2-amine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
9XA "Create component" 2017-06-21 RCSB 
9XA "Initial release"  2017-10-25 RCSB 
# 
