data_C0P
# 
_chem_comp.id                                    C0P 
_chem_comp.name                                  "4-CHLORO-6-[2,4-DICHLORO-5-(2-MORPHOLIN-4-YLETHOXY)PHENYL]PYRIMIDIN-2-AMINE" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H17 Cl3 N4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2010-06-21 
_chem_comp.pdbx_modified_date                    2011-06-04 
_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                        403.691 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     C0P 
_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        2XHR 
_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 
C0P N1   N1   N  0 1 N N N -3.664 11.553 23.781 6.042  -0.043 -1.280 N1   C0P 1  
C0P C2   C2   C  0 1 Y N N -2.692 11.143 24.633 4.865  0.451  -0.744 C2   C0P 2  
C0P N3   N3   N  0 1 Y N N -3.086 10.651 25.823 4.824  1.709  -0.326 N3   C0P 3  
C0P C4   C4   C  0 1 Y N N -2.098 10.275 26.635 3.717  2.219  0.192  C4   C0P 4  
C0P CL5  CL5  CL 0 0 N N N -2.560 9.623  28.169 3.680  3.868  0.733  CL5  C0P 5  
C0P C6   C6   C  0 1 Y N N -0.773 10.354 26.310 2.589  1.421  0.297  C6   C0P 6  
C0P C7   C7   C  0 1 Y N N -0.444 10.873 25.080 2.664  0.101  -0.151 C7   C0P 7  
C0P N8   N8   N  0 1 Y N N -1.396 11.283 24.229 3.809  -0.342 -0.666 N8   C0P 8  
C0P C9   C9   C  0 1 Y N N 0.977  11.021 24.661 1.484  -0.793 -0.060 C9   C0P 9  
C0P C10  C10  C  0 1 Y N N 1.751  9.861  24.546 0.236  -0.350 -0.495 C10  C0P 10 
C0P C11  C11  C  0 1 Y N N 3.098  9.929  24.190 -0.861 -1.189 -0.407 C11  C0P 11 
C0P O12  O12  O  0 1 N N N 3.904  8.836  24.035 -2.080 -0.759 -0.831 O12  C0P 12 
C0P C13  C13  C  0 1 N N N 3.343  7.543  24.354 -2.154 0.568  -1.355 C13  C0P 13 
C0P C14  C14  C  0 1 N N N 4.380  6.501  24.037 -3.593 0.870  -1.776 C14  C0P 14 
C0P N15  N15  N  0 1 N N N 5.568  6.555  24.960 -4.461 0.871  -0.591 N15  C0P 15 
C0P C17  C17  C  0 1 N N N 5.155  6.620  26.398 -5.879 0.921  -0.976 C17  C0P 16 
C0P C18  C18  C  0 1 N N N 6.389  6.682  27.287 -6.747 0.860  0.284  C18  C0P 17 
C0P O19  O19  O  0 1 N N N 7.243  7.792  26.943 -6.385 1.933  1.158  O19  C0P 18 
C0P C20  C20  C  0 1 N N N 7.669  7.695  25.575 -5.011 1.914  1.554  C20  C0P 19 
C0P C21  C21  C  0 1 N N N 6.484  7.696  24.624 -4.126 1.986  0.307  C21  C0P 20 
C0P C22  C22  C  0 1 Y N N 3.711  11.189 24.006 -0.718 -2.469 0.113  C22  C0P 21 
C0P CL23 CL23 CL 0 0 N N N 5.401  11.318 23.597 -2.097 -3.518 0.220  CL23 C0P 22 
C0P C24  C24  C  0 1 Y N N 2.970  12.349 24.153 0.519  -2.910 0.544  C24  C0P 23 
C0P C25  C25  C  0 1 Y N N 1.620  12.276 24.489 1.621  -2.082 0.455  C25  C0P 24 
C0P CL26 CL26 CL 0 0 N N N 0.736  13.756 24.657 3.175  -2.642 0.991  CL26 C0P 25 
C0P H11N H11N H  0 0 N N N -4.525 11.654 24.280 6.823  0.529  -1.346 H11N C0P 26 
C0P H12N H12N H  0 0 N N N -3.406 12.432 23.380 6.087  -0.962 -1.585 H12N C0P 27 
C0P H6   H6   H  0 1 N N N -0.009 10.020 26.997 1.673  1.811  0.716  H6   C0P 28 
C0P H10  H10  H  0 1 N N N 1.299  8.899  24.736 0.126  0.646  -0.899 H10  C0P 29 
C0P H131 H131 H  0 0 N N N 3.079  7.500  25.421 -1.843 1.279  -0.589 H131 C0P 30 
C0P H132 H132 H  0 0 N N N 2.430  7.366  23.767 -1.496 0.655  -2.219 H132 C0P 31 
C0P H141 H141 H  0 0 N N N 3.914  5.509  24.131 -3.634 1.848  -2.257 H141 C0P 32 
C0P H142 H142 H  0 0 N N N 4.744  6.695  23.017 -3.935 0.107  -2.476 H142 C0P 33 
C0P H171 H171 H  0 0 N N N 4.543  7.519  26.561 -6.078 1.850  -1.511 H171 C0P 34 
C0P H172 H172 H  0 0 N N N 4.571  5.722  26.649 -6.112 0.073  -1.620 H172 C0P 35 
C0P H211 H211 H  0 0 N N N 6.844  7.584  23.591 -3.078 1.915  0.600  H211 C0P 36 
C0P H212 H212 H  0 0 N N N 5.937  8.645  24.723 -4.297 2.932  -0.207 H212 C0P 37 
C0P H181 H181 H  0 0 N N N 6.065  6.797  28.332 -7.797 0.955  0.007  H181 C0P 38 
C0P H182 H182 H  0 0 N N N 6.961  5.753  27.145 -6.587 -0.092 0.790  H182 C0P 39 
C0P H201 H201 H  0 0 N N N 8.312  8.556  25.342 -4.805 2.771  2.196  H201 C0P 40 
C0P H202 H202 H  0 0 N N N 8.216  6.749  25.448 -4.801 0.993  2.097  H202 C0P 41 
C0P H24  H24  H  0 1 N N N 3.439  13.311 24.007 0.625  -3.906 0.948  H24  C0P 42 
# 
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 
C0P N1  C2   SING N N 1  
C0P C2  N3   SING Y N 2  
C0P C2  N8   DOUB Y N 3  
C0P N3  C4   DOUB Y N 4  
C0P C4  CL5  SING N N 5  
C0P C4  C6   SING Y N 6  
C0P C6  C7   DOUB Y N 7  
C0P C7  N8   SING Y N 8  
C0P C7  C9   SING Y N 9  
C0P C9  C10  SING Y N 10 
C0P C9  C25  DOUB Y N 11 
C0P C10 C11  DOUB Y N 12 
C0P C11 O12  SING N N 13 
C0P C11 C22  SING Y N 14 
C0P O12 C13  SING N N 15 
C0P C13 C14  SING N N 16 
C0P C14 N15  SING N N 17 
C0P N15 C17  SING N N 18 
C0P N15 C21  SING N N 19 
C0P C17 C18  SING N N 20 
C0P C18 O19  SING N N 21 
C0P O19 C20  SING N N 22 
C0P C20 C21  SING N N 23 
C0P C22 CL23 SING N N 24 
C0P C22 C24  DOUB Y N 25 
C0P C24 C25  SING Y N 26 
C0P C25 CL26 SING N N 27 
C0P N1  H11N SING N N 28 
C0P N1  H12N SING N N 29 
C0P C6  H6   SING N N 30 
C0P C10 H10  SING N N 31 
C0P C13 H131 SING N N 32 
C0P C13 H132 SING N N 33 
C0P C14 H141 SING N N 34 
C0P C14 H142 SING N N 35 
C0P C17 H171 SING N N 36 
C0P C17 H172 SING N N 37 
C0P C21 H211 SING N N 38 
C0P C21 H212 SING N N 39 
C0P C18 H181 SING N N 40 
C0P C18 H182 SING N N 41 
C0P C20 H201 SING N N 42 
C0P C20 H202 SING N N 43 
C0P C24 H24  SING N N 44 
# 
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 
C0P SMILES           ACDLabs              10.04 "Clc1nc(nc(c1)c3cc(OCCN2CCOCC2)c(Cl)cc3Cl)N"                                                                                   
C0P SMILES_CANONICAL CACTVS               3.352 "Nc1nc(Cl)cc(n1)c2cc(OCCN3CCOCC3)c(Cl)cc2Cl"                                                                                   
C0P SMILES           CACTVS               3.352 "Nc1nc(Cl)cc(n1)c2cc(OCCN3CCOCC3)c(Cl)cc2Cl"                                                                                   
C0P SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "c1c(c(cc(c1OCCN2CCOCC2)Cl)Cl)c3cc(nc(n3)N)Cl"                                                                                 
C0P SMILES           "OpenEye OEToolkits" 1.6.1 "c1c(c(cc(c1OCCN2CCOCC2)Cl)Cl)c3cc(nc(n3)N)Cl"                                                                                 
C0P InChI            InChI                1.03  "InChI=1S/C16H17Cl3N4O2/c17-11-8-12(18)14(25-6-3-23-1-4-24-5-2-23)7-10(11)13-9-15(19)22-16(20)21-13/h7-9H,1-6H2,(H2,20,21,22)" 
C0P InChIKey         InChI                1.03  LOXMPVJOMICPAW-UHFFFAOYSA-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 
C0P "SYSTEMATIC NAME" ACDLabs              10.04 "4-chloro-6-[2,4-dichloro-5-(2-morpholin-4-ylethoxy)phenyl]pyrimidin-2-amine" 
C0P "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "4-chloro-6-[2,4-dichloro-5-(2-morpholin-4-ylethoxy)phenyl]pyrimidin-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 
C0P "Create component"     2010-06-21 EBI  
C0P "Modify aromatic_flag" 2011-06-04 RCSB 
C0P "Modify descriptor"    2011-06-04 RCSB 
# 
