data_CQ3
# 
_chem_comp.id                                    CQ3 
_chem_comp.name                                  "N-[2-[[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]amino]phenyl]propanamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H22 Cl N5 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2015-04-13 
_chem_comp.pdbx_modified_date                    2015-05-22 
_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                        375.853 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CQ3 
_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        4ZZO 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
CQ3 C    C    C  0 1 N N N -11.078 11.573 42.477 7.676  0.254  -1.051 C    CQ3 1  
CQ3 N    N    N  0 1 N N N -12.619 14.879 42.591 3.974  -0.066 -0.554 N    CQ3 2  
CQ3 O    O    O  0 1 N N N -12.145 13.596 40.783 5.765  -1.245 0.015  O    CQ3 3  
CQ3 CL   CL   CL 0 0 N N N -15.086 11.321 39.873 0.822  3.595  0.571  CL   CQ3 4  
CQ3 C1   C1   C  0 1 N N N -11.179 13.012 42.908 6.227  0.716  -1.213 C1   CQ3 5  
CQ3 N1   N1   N  0 1 N N N -14.902 14.110 41.050 1.442  0.662  0.393  N1   CQ3 6  
CQ3 O1   O1   O  0 1 N N N -19.116 16.917 46.003 -7.069 -1.001 -0.952 O1   CQ3 7  
CQ3 C2   C2   C  0 1 N N N -12.024 13.848 41.981 5.307  -0.269 -0.540 C2   CQ3 8  
CQ3 N2   N2   N  0 1 Y N N -18.457 12.138 41.760 -2.539 1.561  0.271  N2   CQ3 9  
CQ3 C3   C3   C  0 1 Y N N -13.470 15.856 42.023 3.112  -1.039 -0.034 C3   CQ3 10 
CQ3 N3   N3   N  0 1 Y N N -17.022 14.057 41.984 -0.820 0.014  0.242  N3   CQ3 11 
CQ3 C4   C4   C  0 1 Y N N -13.200 17.213 42.239 3.511  -2.366 0.019  C4   CQ3 12 
CQ3 N4   N4   N  0 1 N N N -19.042 13.947 43.042 -3.034 -0.715 0.087  N4   CQ3 13 
CQ3 C5   C5   C  0 1 Y N N -14.122 18.171 41.855 2.658  -3.325 0.533  C5   CQ3 14 
CQ3 C6   C6   C  0 1 Y N N -15.314 17.796 41.264 1.405  -2.966 0.994  C6   CQ3 15 
CQ3 C7   C7   C  0 1 Y N N -15.585 16.459 41.008 0.998  -1.646 0.945  C7   CQ3 16 
CQ3 C8   C8   C  0 1 Y N N -14.656 15.475 41.362 1.850  -0.676 0.438  C8   CQ3 17 
CQ3 C9   C9   C  0 1 Y N N -16.073 13.436 41.271 0.092  0.975  0.352  C9   CQ3 18 
CQ3 C10  C10  C  0 1 Y N N -16.290 12.136 40.795 -0.330 2.305  0.427  C10  CQ3 19 
CQ3 C11  C11  C  0 1 Y N N -17.506 11.521 41.052 -1.686 2.569  0.382  C11  CQ3 20 
CQ3 C12  C12  C  0 1 Y N N -18.153 13.371 42.216 -2.110 0.310  0.203  C12  CQ3 21 
CQ3 C13  C13  C  0 1 N N N -18.879 15.249 43.687 -4.466 -0.409 0.042  C13  CQ3 22 
CQ3 C14  C14  C  0 1 N N N -17.925 15.138 44.872 -5.265 -1.621 0.531  C14  CQ3 23 
CQ3 C15  C15  C  0 1 N N N -17.829 16.479 45.559 -6.760 -1.321 0.406  C15  CQ3 24 
CQ3 C16  C16  C  0 1 N N N -19.994 17.100 44.879 -6.387 0.153  -1.449 C16  CQ3 25 
CQ3 C17  C17  C  0 1 N N N -20.225 15.805 44.139 -4.876 -0.089 -1.399 C17  CQ3 26 
CQ3 H    H    H  0 1 N N N -10.451 11.019 43.191 8.341  0.967  -1.538 H    CQ3 27 
CQ3 HA   HA   H  0 1 N N N -12.083 11.127 42.449 7.922  0.194  0.009  HA   CQ3 28 
CQ3 HB   HB   H  0 1 N N N -10.626 11.521 41.476 7.798  -0.728 -1.509 HB   CQ3 29 
CQ3 HN   HN   H  0 1 N N N -12.440 14.971 43.571 3.613  0.754  -0.925 HN   CQ3 30 
CQ3 H1   H1   H  0 1 N N N -11.624 13.046 43.914 6.105  1.698  -0.756 H1   CQ3 31 
CQ3 H1A  H1A  H  0 1 N N N -10.166 13.440 42.940 5.981  0.777  -2.274 H1A  CQ3 32 
CQ3 HN1  HN1  H  0 1 N N N -14.153 13.596 40.632 2.105  1.371  0.390  HN1  CQ3 33 
CQ3 H4   H4   H  0 1 N N N -12.273 17.512 42.705 4.489  -2.650 -0.341 H4   CQ3 34 
CQ3 HN4  HN4  H  0 1 N N N -19.888 14.018 42.513 -2.733 -1.636 0.036  HN4  CQ3 35 
CQ3 H5   H5   H  0 1 N N N -13.909 19.217 42.018 2.971  -4.358 0.573  H5   CQ3 36 
CQ3 H6   H6   H  0 1 N N N -16.041 18.550 40.999 0.743  -3.719 1.394  H6   CQ3 37 
CQ3 H7   H7   H  0 1 N N N -16.514 16.178 40.535 0.019  -1.369 1.307  H7   CQ3 38 
CQ3 H11  H11  H  0 1 N N N -17.688 10.526 40.673 -2.046 3.586  0.437  H11  CQ3 39 
CQ3 H13  H13  H  0 1 N N N -18.444 15.954 42.963 -4.675 0.448  0.681  H13  CQ3 40 
CQ3 H14  H14  H  0 1 N N N -18.305 14.388 45.581 -5.016 -2.491 -0.077 H14  CQ3 41 
CQ3 H14A H14A H  0 0 N N N -16.929 14.835 44.516 -5.019 -1.822 1.574  H14A CQ3 42 
CQ3 H15  H15  H  0 1 N N N -17.421 17.217 44.853 -7.016 -0.476 1.046  H15  CQ3 43 
CQ3 H15A H15A H  0 0 N N N -17.159 16.392 46.427 -7.334 -2.195 0.712  H15A CQ3 44 
CQ3 H16  H16  H  0 1 N N N -20.960 17.483 45.239 -6.691 0.339  -2.479 H16  CQ3 45 
CQ3 H16A H16A H  0 0 N N N -19.544 17.830 44.190 -6.638 1.017  -0.834 H16A CQ3 46 
CQ3 H17  H17  H  0 1 N N N -20.862 15.989 43.261 -4.353 0.806  -1.736 H17  CQ3 47 
CQ3 H17A H17A H  0 0 N N N -20.719 15.082 44.805 -4.619 -0.928 -2.046 H17A CQ3 48 
# 
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 
CQ3 C   C1   SING N N 1  
CQ3 N   C2   SING N N 2  
CQ3 N   C3   SING N N 3  
CQ3 O   C2   DOUB N N 4  
CQ3 CL  C10  SING N N 5  
CQ3 C1  C2   SING N N 6  
CQ3 N1  C8   SING N N 7  
CQ3 N1  C9   SING N N 8  
CQ3 O1  C15  SING N N 9  
CQ3 O1  C16  SING N N 10 
CQ3 N2  C11  DOUB Y N 11 
CQ3 N2  C12  SING Y N 12 
CQ3 C3  C4   DOUB Y N 13 
CQ3 C3  C8   SING Y N 14 
CQ3 N3  C9   SING Y N 15 
CQ3 N3  C12  DOUB Y N 16 
CQ3 C4  C5   SING Y N 17 
CQ3 N4  C12  SING N N 18 
CQ3 N4  C13  SING N N 19 
CQ3 C5  C6   DOUB Y N 20 
CQ3 C6  C7   SING Y N 21 
CQ3 C7  C8   DOUB Y N 22 
CQ3 C9  C10  DOUB Y N 23 
CQ3 C10 C11  SING Y N 24 
CQ3 C13 C14  SING N N 25 
CQ3 C13 C17  SING N N 26 
CQ3 C14 C15  SING N N 27 
CQ3 C16 C17  SING N N 28 
CQ3 C   H    SING N N 29 
CQ3 C   HA   SING N N 30 
CQ3 C   HB   SING N N 31 
CQ3 N   HN   SING N N 32 
CQ3 C1  H1   SING N N 33 
CQ3 C1  H1A  SING N N 34 
CQ3 N1  HN1  SING N N 35 
CQ3 C4  H4   SING N N 36 
CQ3 N4  HN4  SING N N 37 
CQ3 C5  H5   SING N N 38 
CQ3 C6  H6   SING N N 39 
CQ3 C7  H7   SING N N 40 
CQ3 C11 H11  SING N N 41 
CQ3 C13 H13  SING N N 42 
CQ3 C14 H14  SING N N 43 
CQ3 C14 H14A SING N N 44 
CQ3 C15 H15  SING N N 45 
CQ3 C15 H15A SING N N 46 
CQ3 C16 H16  SING N N 47 
CQ3 C16 H16A SING N N 48 
CQ3 C17 H17  SING N N 49 
CQ3 C17 H17A SING N N 50 
# 
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 
CQ3 InChI            InChI                1.03  "InChI=1S/C18H22ClN5O2/c1-2-16(25)22-14-5-3-4-6-15(14)23-17-13(19)11-20-18(24-17)21-12-7-9-26-10-8-12/h3-6,11-12H,2,7-10H2,1H3,(H,22,25)(H2,20,21,23,24)" 
CQ3 InChIKey         InChI                1.03  JZDAKZQIQGCCGO-UHFFFAOYSA-N                                                                                                                               
CQ3 SMILES_CANONICAL CACTVS               3.385 "CCC(=O)Nc1ccccc1Nc2nc(NC3CCOCC3)ncc2Cl"                                                                                                                  
CQ3 SMILES           CACTVS               3.385 "CCC(=O)Nc1ccccc1Nc2nc(NC3CCOCC3)ncc2Cl"                                                                                                                  
CQ3 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCC(=O)Nc1ccccc1Nc2c(cnc(n2)NC3CCOCC3)Cl"                                                                                                                
CQ3 SMILES           "OpenEye OEToolkits" 1.7.6 "CCC(=O)Nc1ccccc1Nc2c(cnc(n2)NC3CCOCC3)Cl"                                                                                                                
# 
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 
CQ3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-[2-[[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]amino]phenyl]propanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
CQ3 "Create component" 2015-04-13 EBI  
CQ3 "Initial release"  2015-05-27 RCSB 
# 
