data_WOE
# 
_chem_comp.id                                    WOE 
_chem_comp.name                                  "4-CHLORO-6-(2-METHOXYPHENYL)PYRIMIDIN-2-AMINE" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H10 Cl N3 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2010-05-10 
_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                        235.670 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     WOE 
_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        2XDX 
_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 
WOE C1   C1   C  0 1 N N N 7.843 1.196  11.388 3.319  -2.349 -0.002 C1   WOE 1  
WOE O2   O2   O  0 1 N N N 7.152 0.069  10.844 2.141  -1.539 0.003  O2   WOE 2  
WOE C3   C3   C  0 1 Y N N 6.611 0.198  9.591  2.319  -0.193 0.002  C3   WOE 3  
WOE C4   C4   C  0 1 Y N N 6.084 1.372  9.078  3.599  0.340  -0.004 C4   WOE 4  
WOE C5   C5   C  0 1 Y N N 5.559 1.395  7.806  3.778  1.710  -0.004 C5   WOE 5  
WOE C6   C6   C  0 1 Y N N 5.589 0.253  7.022  2.684  2.558  0.001  C6   WOE 6  
WOE C7   C7   C  0 1 Y N N 6.120 -0.924 7.520  1.405  2.042  0.006  C7   WOE 7  
WOE C8   C8   C  0 1 Y N N 6.651 -0.965 8.802  1.211  0.662  0.002  C8   WOE 8  
WOE C9   C9   C  0 1 Y N N 7.211 -2.240 9.309  -0.161 0.102  0.001  C9   WOE 9  
WOE C10  C10  C  0 1 Y N N 8.114 -2.986 8.592  -1.272 0.948  0.000  C10  WOE 10 
WOE C11  C11  C  0 1 Y N N 8.554 -4.175 9.147  -2.535 0.379  -0.000 C11  WOE 11 
WOE CL1  CL1  CL 0 0 N N N 9.671 -5.173 8.268  -3.950 1.384  -0.002 CL1  WOE 12 
WOE N13  N13  N  0 1 Y N N 8.169 -4.623 10.349 -2.650 -0.941 0.000  N13  WOE 13 
WOE C14  C14  C  0 1 Y N N 7.272 -3.821 11.000 -1.577 -1.719 0.001  C14  WOE 14 
WOE N15  N15  N  0 1 N N N 6.841 -4.223 12.252 -1.742 -3.093 0.002  N15  WOE 15 
WOE N16  N16  N  0 1 Y N N 6.798 -2.635 10.526 -0.353 -1.216 -0.004 N16  WOE 16 
WOE H11C H11C H  0 0 N N N 8.020 1.035  12.462 3.913  -2.131 0.885  H11C WOE 17 
WOE H12C H12C H  0 0 N N N 8.806 1.319  10.872 3.036  -3.401 -0.001 H12C WOE 18 
WOE H13C H13C H  0 0 N N N 7.234 2.101  11.249 3.905  -2.131 -0.895 H13C WOE 19 
WOE H4   H4   H  0 1 N N N 6.085 2.271  9.677  4.456  -0.316 -0.007 H4   WOE 20 
WOE H5   H5   H  0 1 N N N 5.123 2.304  7.419  4.777  2.121  -0.008 H5   WOE 21 
WOE H6   H6   H  0 1 N N N 5.196 0.282  6.017  2.832  3.628  0.001  H6   WOE 22 
WOE H7   H7   H  0 1 N N N 6.121 -1.814 6.909  0.554  2.707  0.011  H7   WOE 23 
WOE H10  H10  H  0 1 N N N 8.469 -2.656 7.627  -1.149 2.021  0.000  H10  WOE 24 
WOE H151 H151 H  0 0 N N N 7.628 -4.320 12.861 -2.633 -3.475 0.001  H151 WOE 25 
WOE H152 H152 H  0 0 N N N 6.214 -3.538 12.624 -0.965 -3.675 0.002  H152 WOE 26 
# 
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 
WOE C1  O2   SING N N 1  
WOE O2  C3   SING N N 2  
WOE C3  C4   SING Y N 3  
WOE C3  C8   DOUB Y N 4  
WOE C4  C5   DOUB Y N 5  
WOE C5  C6   SING Y N 6  
WOE C6  C7   DOUB Y N 7  
WOE C7  C8   SING Y N 8  
WOE C8  C9   SING Y N 9  
WOE C9  C10  DOUB Y N 10 
WOE C9  N16  SING Y N 11 
WOE C10 C11  SING Y N 12 
WOE C11 CL1  SING N N 13 
WOE C11 N13  DOUB Y N 14 
WOE N13 C14  SING Y N 15 
WOE C14 N15  SING N N 16 
WOE C14 N16  DOUB Y N 17 
WOE C1  H11C SING N N 18 
WOE C1  H12C SING N N 19 
WOE C1  H13C SING N N 20 
WOE C4  H4   SING N N 21 
WOE C5  H5   SING N N 22 
WOE C6  H6   SING N N 23 
WOE C7  H7   SING N N 24 
WOE C10 H10  SING N N 25 
WOE N15 H151 SING N N 26 
WOE N15 H152 SING N N 27 
# 
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 
WOE SMILES           ACDLabs              10.04 "Clc2nc(nc(c1c(OC)cccc1)c2)N"                                                              
WOE SMILES_CANONICAL CACTVS               3.352 "COc1ccccc1c2cc(Cl)nc(N)n2"                                                                
WOE SMILES           CACTVS               3.352 "COc1ccccc1c2cc(Cl)nc(N)n2"                                                                
WOE SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "COc1ccccc1c2cc(nc(n2)N)Cl"                                                                
WOE SMILES           "OpenEye OEToolkits" 1.6.1 "COc1ccccc1c2cc(nc(n2)N)Cl"                                                                
WOE InChI            InChI                1.03  "InChI=1S/C11H10ClN3O/c1-16-9-5-3-2-4-7(9)8-6-10(12)15-11(13)14-8/h2-6H,1H3,(H2,13,14,15)" 
WOE InChIKey         InChI                1.03  SYQGHXNIIBJJKO-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 
WOE "SYSTEMATIC NAME" ACDLabs              10.04 "4-chloro-6-(2-methoxyphenyl)pyrimidin-2-amine" 
WOE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "4-chloro-6-(2-methoxyphenyl)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 
WOE "Create component"     2010-05-10 EBI  
WOE "Modify aromatic_flag" 2011-06-04 RCSB 
WOE "Modify descriptor"    2011-06-04 RCSB 
# 
