data_RW1
# 
_chem_comp.id                                    RW1 
_chem_comp.name                                  4-phenylpyrimidine 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H8 N2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         6-phenylpyrimidine 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-11-30 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        156.184 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     RW1 
_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        3B9S 
_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 
RW1 C2  C2  C 0 1 Y N N -31.523 19.658 -15.138 -2.721 1.151  0.002  C2  RW1 1  
RW1 N3  N3  N 0 1 Y N N -31.242 20.124 -13.934 -3.420 0.034  0.001  N3  RW1 2  
RW1 C4  C4  C 0 1 Y N N -30.441 19.461 -13.120 -2.820 -1.147 -0.001 C4  RW1 3  
RW1 C5  C5  C 0 1 Y N N -29.874 18.264 -13.533 -1.438 -1.202 -0.002 C5  RW1 4  
RW1 N1  N1  N 0 1 Y N N -31.015 18.520 -15.577 -1.404 1.148  0.001  N1  RW1 5  
RW1 C6  C6  C 0 1 Y N N -30.190 17.803 -14.803 -0.727 0.001  -0.001 C6  RW1 6  
RW1 C7  C7  C 0 1 Y N N -29.682 16.582 -15.230 0.756  0.000  -0.002 C7  RW1 7  
RW1 C8  C8  C 0 1 Y N N -30.378 15.835 -16.172 1.456  1.206  -0.000 C8  RW1 8  
RW1 C12 C12 C 0 1 Y N N -28.467 16.131 -14.730 1.455  -1.206 0.003  C12 RW1 9  
RW1 C11 C11 C 0 1 Y N N -27.940 14.925 -15.176 2.835  -1.200 0.002  C11 RW1 10 
RW1 C10 C10 C 0 1 Y N N -28.637 14.177 -16.119 3.524  -0.001 -0.002 C10 RW1 11 
RW1 C9  C9  C 0 1 Y N N -29.854 14.626 -16.616 2.836  1.199  -0.001 C9  RW1 12 
RW1 H2  H2  H 0 1 N N N -32.185 20.221 -15.779 -3.243 2.096  -0.001 H2  RW1 13 
RW1 H4  H4  H 0 1 N N N -30.228 19.850 -12.135 -3.404 -2.056 -0.002 H4  RW1 14 
RW1 H5  H5  H 0 1 N N N -29.209 17.710 -12.888 -0.922 -2.151 -0.004 H5  RW1 15 
RW1 H8  H8  H 0 1 N N N -31.322 16.192 -16.558 0.919  2.143  0.001  H8  RW1 16 
RW1 H12 H12 H 0 1 N N N -27.933 16.716 -13.996 0.918  -2.142 0.007  H12 RW1 17 
RW1 H11 H11 H 0 1 N N N -26.995 14.571 -14.793 3.378  -2.134 0.005  H11 RW1 18 
RW1 H10 H10 H 0 1 N N N -28.229 13.240 -16.468 4.604  -0.001 -0.002 H10 RW1 19 
RW1 H9  H9  H 0 1 N N N -30.392 14.038 -17.345 3.379  2.132  -0.000 H9  RW1 20 
# 
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 
RW1 C2  N3  DOUB Y N 1  
RW1 C2  N1  SING Y N 2  
RW1 N3  C4  SING N N 3  
RW1 C4  C5  DOUB Y N 4  
RW1 C5  C6  SING Y N 5  
RW1 N1  C6  DOUB N N 6  
RW1 C6  C7  SING Y N 7  
RW1 C7  C8  DOUB N N 8  
RW1 C7  C12 SING Y N 9  
RW1 C8  C9  SING N N 10 
RW1 C12 C11 DOUB Y N 11 
RW1 C11 C10 SING Y N 12 
RW1 C10 C9  DOUB Y N 13 
RW1 C2  H2  SING N N 14 
RW1 C4  H4  SING Y N 15 
RW1 C5  H5  SING N N 16 
RW1 C8  H8  SING Y N 17 
RW1 C12 H12 SING N N 18 
RW1 C11 H11 SING Y N 19 
RW1 C10 H10 SING N N 20 
RW1 C9  H9  SING N N 21 
# 
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 
RW1 SMILES           ACDLabs              10.04 n1ccc(nc1)c2ccccc2                                     
RW1 InChI            InChI                1.02b InChI=1/C10H8N2/c1-2-4-9(5-3-1)10-6-7-11-8-12-10/h1-8H 
RW1 InChIKey         InChI                1.02b MKLQPIYLZMLAER-UHFFFAOYAB                              
RW1 SMILES_CANONICAL CACTVS               3.341 c1ccc(cc1)c2ccncn2                                     
RW1 SMILES           CACTVS               3.341 c1ccc(cc1)c2ccncn2                                     
RW1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)c2ccncn2                                     
RW1 SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)c2ccncn2                                     
# 
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 
RW1 "SYSTEMATIC NAME" ACDLabs              10.04 4-phenylpyrimidine 
RW1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 4-phenylpyrimidine 
# 
