data_SWX
# 
_chem_comp.id                                    SWX 
_chem_comp.name                                  "(4-pyrimidin-5-ylphenyl)methanol" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H10 N2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2016-05-05 
_chem_comp.pdbx_modified_date                    2016-07-29 
_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                        186.210 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     SWX 
_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        5g44 
_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 
SWX C1  C1  C 0 1 Y N N -24.090 6.914  -14.297 0.584  -1.204 -0.154 C1  SWX 1  
SWX C2  C2  C 0 1 Y N N -24.221 6.186  -16.562 0.583  1.206  -0.155 C2  SWX 2  
SWX C3  C3  C 0 1 Y N N -23.950 8.223  -14.729 1.960  -1.198 -0.249 C3  SWX 3  
SWX C4  C4  C 0 1 Y N N -24.081 7.490  -16.996 1.960  1.201  -0.243 C4  SWX 4  
SWX C5  C5  C 0 1 Y N N -25.104 3.579  -15.518 -2.311 -1.199 0.033  C5  SWX 5  
SWX C6  C6  C 0 1 Y N N -23.880 4.026  -13.595 -2.312 1.198  0.033  C6  SWX 6  
SWX C7  C7  C 0 1 Y N N -24.742 1.965  -13.979 -4.268 -0.001 0.159  C7  SWX 7  
SWX C8  C8  C 0 1 Y N N -24.229 5.881  -15.210 -0.115 0.001  -0.109 C8  SWX 8  
SWX C9  C9  C 0 1 Y N N -24.394 4.507  -14.780 -1.596 0.000  -0.014 C9  SWX 9  
SWX C10 C10 C 0 1 Y N N -23.947 8.515  -16.083 2.648  0.002  -0.293 C10 SWX 10 
SWX C11 C11 C 0 1 N N N -23.794 9.909  -16.602 4.152  0.002  -0.389 C11 SWX 11 
SWX N12 N1  N 0 1 Y N N -25.301 2.303  -15.150 -3.630 -1.154 0.118  N12 SWX 12 
SWX N13 N2  N 0 1 Y N N -24.028 2.762  -13.175 -3.631 1.153  0.118  N13 SWX 13 
SWX O14 O1  O 0 1 N N N -24.459 10.842 -15.761 4.713  -0.004 0.925  O14 SWX 14 
SWX H1  H1  H 0 1 N N N -24.091 6.697  -13.239 0.048  -2.142 -0.120 H1  SWX 15 
SWX H2  H2  H 0 1 N N N -24.326 5.392  -17.287 0.046  2.143  -0.119 H2  SWX 16 
SWX H3  H3  H 0 1 N N N -23.843 9.019  -14.007 2.502  -2.132 -0.288 H3  SWX 17 
SWX H4  H4  H 0 1 N N N -24.076 7.708  -18.054 2.501  2.134  -0.279 H4  SWX 18 
SWX H5  H5  H 0 1 N N N -25.530 3.903  -16.456 -1.796 -2.147 -0.005 H5  SWX 19 
SWX H6  H6  H 0 1 N N N -23.325 4.708  -12.968 -1.797 2.147  -0.001 H6  SWX 20 
SWX H7  H7  H 0 1 N N N -24.882 0.946  -13.651 -5.345 -0.001 0.229  H7  SWX 21 
SWX H8  H8  H 0 1 N N N -22.724 10.162 -16.644 4.481  -0.886 -0.930 H8  SWX 22 
SWX H9  H9  H 0 1 N N N -24.224 9.966  -17.613 4.481  0.895  -0.921 H9  SWX 23 
SWX H10 H10 H 0 1 N N N -24.348 11.719 -16.110 5.680  -0.004 0.939  H10 SWX 24 
# 
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 
SWX C4  C2  DOUB Y N 1  
SWX C4  C10 SING Y N 2  
SWX C11 C10 SING N N 3  
SWX C11 O14 SING N N 4  
SWX C2  C8  SING Y N 5  
SWX C10 C3  DOUB Y N 6  
SWX C5  N12 DOUB Y N 7  
SWX C5  C9  SING Y N 8  
SWX C8  C9  SING N N 9  
SWX C8  C1  DOUB Y N 10 
SWX N12 C7  SING Y N 11 
SWX C9  C6  DOUB Y N 12 
SWX C3  C1  SING Y N 13 
SWX C7  N13 DOUB Y N 14 
SWX C6  N13 SING Y N 15 
SWX C1  H1  SING N N 16 
SWX C2  H2  SING N N 17 
SWX C3  H3  SING N N 18 
SWX C4  H4  SING N N 19 
SWX C5  H5  SING N N 20 
SWX C6  H6  SING N N 21 
SWX C7  H7  SING N N 22 
SWX C11 H8  SING N N 23 
SWX C11 H9  SING N N 24 
SWX O14 H10 SING N N 25 
# 
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 
SWX InChI            InChI                1.03  "InChI=1S/C11H10N2O/c14-7-9-1-3-10(4-2-9)11-5-12-8-13-6-11/h1-6,8,14H,7H2" 
SWX InChIKey         InChI                1.03  QPOIDCHBWLGFGU-UHFFFAOYSA-N                                                
SWX SMILES_CANONICAL CACTVS               3.385 "OCc1ccc(cc1)c2cncnc2"                                                     
SWX SMILES           CACTVS               3.385 "OCc1ccc(cc1)c2cncnc2"                                                     
SWX SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "c1cc(ccc1CO)c2cncnc2"                                                     
SWX SMILES           "OpenEye OEToolkits" 2.0.5 "c1cc(ccc1CO)c2cncnc2"                                                     
# 
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 
SWX "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "(4-pyrimidin-5-ylphenyl)methanol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
SWX "Create component"   2016-05-05 EBI  
SWX "Other modification" 2016-06-07 EBI  
SWX "Initial release"    2016-08-03 RCSB 
# 
