data_3RP
# 
_chem_comp.id                                    3RP 
_chem_comp.name                                  "4-(2,4-dichloro-5-methoxyphenyl)-6-methylpyrimidin-2-amine" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H11 Cl2 N3 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2011-04-26 
_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                        284.141 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     3RP 
_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        3RLP 
_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 
3RP N1   N1   N  0 1 Y N N 17.598 -1.932 49.990 -4.067 -0.523 0.104  N1   3RP 1  
3RP N3   N3   N  0 1 N N N 17.589 0.394  49.514 -4.253 1.368  1.463  N3   3RP 2  
3RP C4   C4   C  0 1 Y N N 16.979 -3.021 50.538 -3.359 -1.397 -0.595 C4   3RP 3  
3RP C5   C5   C  0 1 N N N 17.679 -4.349 50.443 -4.045 -2.529 -1.316 C5   3RP 4  
3RP C6   C6   C  0 1 Y N N 13.833 -1.515 51.843 0.080  -0.007 -0.005 C6   3RP 5  
3RP C7   C7   C  0 1 Y N N 12.662 -1.174 51.087 0.617  1.254  -0.266 C7   3RP 6  
3RP C8   C8   C  0 1 Y N N 11.399 -1.065 51.731 1.987  1.428  -0.292 C8   3RP 7  
3RP C10  C10  C  0 1 Y N N 12.430 -1.608 53.926 2.301  -0.903 0.201  C10  3RP 8  
3RP C11  C11  C  0 1 Y N N 13.694 -1.722 53.258 0.930  -1.087 0.229  C11  3RP 9  
3RP C3   C3   C  0 1 Y N N 15.746 -2.943 51.165 -1.984 -1.261 -0.656 C3   3RP 10 
3RP C9   C9   C  0 1 Y N N 11.282 -1.283 53.135 2.829  0.356  -0.060 C9   3RP 11 
3RP C2   C2   C  0 1 Y N N 15.152 -1.671 51.213 -1.390 -0.196 0.029  C2   3RP 12 
3RP C1   C1   C  0 1 Y N N 16.963 -0.715 50.071 -3.477 0.477  0.743  C1   3RP 13 
3RP C12  C12  C  0 1 N N N 13.318 -2.117 56.150 2.521  -3.219 0.692  C12  3RP 14 
3RP N2   N2   N  0 1 Y N N 15.741 -0.554 50.675 -2.164 0.644  0.711  N2   3RP 15 
3RP O1   O1   O  0 1 N N N 12.216 -1.791 55.290 3.132  -1.954 0.430  O1   3RP 16 
3RP CL1  CL1  CL 0 0 N N N 12.725 -0.888 49.363 -0.436 2.602  -0.560 CL1  3RP 17 
3RP CL2  CL2  CL 0 0 N N N 9.704  -1.144 53.843 4.550  0.582  -0.094 CL2  3RP 18 
3RP HN3  HN3  H  0 1 N N N 18.463 0.118  49.114 -5.216 1.257  1.494  HN3  3RP 19 
3RP HN3A HN3A H  0 0 N N N 17.005 0.784  48.802 -3.834 2.105  1.935  HN3A 3RP 20 
3RP H5   H5   H  0 1 N N N 18.636 -4.223 49.915 -4.306 -2.211 -2.326 H5   3RP 21 
3RP H5A  H5A  H  0 1 N N N 17.867 -4.737 51.455 -3.374 -3.387 -1.367 H5A  3RP 22 
3RP H5B  H5B  H  0 1 N N N 17.046 -5.058 49.890 -4.951 -2.807 -0.778 H5B  3RP 23 
3RP H8   H8   H  0 1 N N N 10.522 -0.815 51.152 2.402  2.405  -0.494 H8   3RP 24 
3RP H11  H11  H  0 1 N N N 14.570 -1.972 53.838 0.519  -2.065 0.432  H11  3RP 25 
3RP H3   H3   H  0 1 N N N 15.268 -3.812 51.593 -1.384 -1.960 -1.218 H3   3RP 26 
3RP H12  H12  H  0 1 N N N 12.958 -2.222 57.184 1.894  -3.143 1.580  H12  3RP 27 
3RP H12A H12A H  0 0 N N N 13.771 -3.064 55.822 1.909  -3.510 -0.161 H12A 3RP 28 
3RP H12B H12B H  0 0 N N N 14.069 -1.315 56.103 3.295  -3.969 0.857  H12B 3RP 29 
# 
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 
3RP N1  C1   DOUB Y N 1  
3RP N1  C4   SING Y N 2  
3RP N3  C1   SING N N 3  
3RP N3  HN3  SING N N 4  
3RP N3  HN3A SING N N 5  
3RP C5  C4   SING N N 6  
3RP C4  C3   DOUB Y N 7  
3RP C5  H5   SING N N 8  
3RP C5  H5A  SING N N 9  
3RP C5  H5B  SING N N 10 
3RP C7  C6   DOUB Y N 11 
3RP C2  C6   SING Y N 12 
3RP C6  C11  SING Y N 13 
3RP CL1 C7   SING N N 14 
3RP C7  C8   SING Y N 15 
3RP C8  C9   DOUB Y N 16 
3RP C8  H8   SING N N 17 
3RP C9  C10  SING Y N 18 
3RP C11 C10  DOUB Y N 19 
3RP C10 O1   SING N N 20 
3RP C11 H11  SING N N 21 
3RP C3  C2   SING Y N 22 
3RP C3  H3   SING N N 23 
3RP C9  CL2  SING N N 24 
3RP N2  C2   DOUB Y N 25 
3RP C1  N2   SING Y N 26 
3RP O1  C12  SING N N 27 
3RP C12 H12  SING N N 28 
3RP C12 H12A SING N N 29 
3RP C12 H12B SING N N 30 
# 
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 
3RP SMILES           ACDLabs              12.01 "Clc1c(OC)cc(c(Cl)c1)c2nc(nc(c2)C)N"                                                                
3RP SMILES_CANONICAL CACTVS               3.370 "COc1cc(c(Cl)cc1Cl)c2cc(C)nc(N)n2"                                                                  
3RP SMILES           CACTVS               3.370 "COc1cc(c(Cl)cc1Cl)c2cc(C)nc(N)n2"                                                                  
3RP SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "Cc1cc(nc(n1)N)c2cc(c(cc2Cl)Cl)OC"                                                                  
3RP SMILES           "OpenEye OEToolkits" 1.7.2 "Cc1cc(nc(n1)N)c2cc(c(cc2Cl)Cl)OC"                                                                  
3RP InChI            InChI                1.03  "InChI=1S/C12H11Cl2N3O/c1-6-3-10(17-12(15)16-6)7-4-11(18-2)9(14)5-8(7)13/h3-5H,1-2H3,(H2,15,16,17)" 
3RP InChIKey         InChI                1.03  KYSQWARAEPTJAQ-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 
3RP "SYSTEMATIC NAME" ACDLabs              12.01 "4-(2,4-dichloro-5-methoxyphenyl)-6-methylpyrimidin-2-amine"         
3RP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "4-[2,4-bis(chloranyl)-5-methoxy-phenyl]-6-methyl-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 
3RP "Create component"     2011-04-26 RCSB 
3RP "Modify aromatic_flag" 2011-06-04 RCSB 
3RP "Modify descriptor"    2011-06-04 RCSB 
# 
