data_1QO
# 
_chem_comp.id                                    1QO 
_chem_comp.name                                  "N-benzyl-4-(pyridin-3-yl)pyrimidin-2-amine" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H14 N4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2013-04-27 
_chem_comp.pdbx_modified_date                    2013-09-13 
_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                        262.309 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     1QO 
_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        4KB8 
_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 
1QO N1  N1  N 0 1 N N N 23.873 21.798 -49.308 -1.373 -0.239 -0.004 N1  1QO 1  
1QO C2  C2  C 0 1 Y N N 22.674 22.352 -49.602 -0.125 -0.837 0.009  C2  1QO 2  
1QO N3  N3  N 0 1 Y N N 22.055 23.032 -48.617 0.956  -0.074 -0.000 N3  1QO 3  
1QO C4  C4  C 0 1 Y N N 20.297 23.481 -50.154 2.288  -2.011 0.033  C4  1QO 4  
1QO N4  N4  N 0 1 Y N N 20.309 25.190 -45.529 5.725  0.432  -0.100 N4  1QO 5  
1QO C5  C5  C 0 1 Y N N 20.867 23.597 -48.892 2.170  -0.619 0.011  C5  1QO 6  
1QO C6  C6  C 0 1 Y N N 20.176 24.253 -47.750 3.380  0.239  0.001  C6  1QO 7  
1QO C11 C11 C 0 1 Y N N 24.772 23.253 -47.494 -3.799 -0.177 -0.004 C11 1QO 8  
1QO C12 C12 C 0 1 Y N N 24.660 23.561 -46.147 -4.358 0.217  -1.206 C12 1QO 9  
1QO C13 C13 C 0 1 Y N N 24.926 24.842 -45.689 -5.474 1.033  -1.215 C13 1QO 10 
1QO C1  C1  C 0 1 N N N 24.506 21.855 -47.995 -2.582 -1.066 0.006  C1  1QO 11 
1QO N2  N2  N 0 1 Y N N 22.203 22.196 -50.851 -0.044 -2.160 0.034  N2  1QO 12 
1QO C3  C3  C 0 1 Y N N 21.013 22.768 -51.096 1.131  -2.770 0.047  C3  1QO 13 
1QO C7  C7  C 0 1 Y N N 18.840 24.646 -47.818 3.266  1.629  0.085  C7  1QO 14 
1QO C8  C8  C 0 1 Y N N 18.253 25.289 -46.743 4.426  2.385  0.072  C8  1QO 15 
1QO C9  C9  C 0 1 Y N N 19.021 25.536 -45.626 5.649  1.746  -0.023 C9  1QO 16 
1QO C10 C10 C 0 1 Y N N 20.858 24.560 -46.576 4.650  -0.329 -0.092 C10 1QO 17 
1QO C14 C14 C 0 1 Y N N 25.312 25.826 -46.570 -6.032 1.454  -0.022 C14 1QO 18 
1QO C15 C15 C 0 1 Y N N 25.403 25.543 -47.914 -5.473 1.059  1.179  C15 1QO 19 
1QO C16 C16 C 0 1 Y N N 25.141 24.264 -48.373 -4.354 0.249  1.188  C16 1QO 20 
1QO H3  H3  H 0 1 N N N 23.780 20.825 -49.520 -1.447 0.728  -0.014 H3  1QO 21 
1QO H5  H5  H 0 1 N N N 19.341 23.926 -50.387 3.259  -2.484 0.043  H5  1QO 22 
1QO H10 H10 H 0 1 N N N 24.362 22.795 -45.447 -3.921 -0.112 -2.138 H10 1QO 23 
1QO H11 H11 H 0 1 N N N 24.830 25.068 -44.637 -5.910 1.341  -2.154 H11 1QO 24 
1QO H2  H2  H 0 1 N N N 23.848 21.350 -47.273 -2.592 -1.705 -0.877 H2  1QO 25 
1QO H1  H1  H 0 1 N N N 25.466 21.321 -48.052 -2.592 -1.685 0.903  H1  1QO 26 
1QO H4  H4  H 0 1 N N N 20.592 22.665 -52.085 1.186  -3.848 0.068  H4  1QO 27 
1QO H6  H6  H 0 1 N N N 18.264 24.448 -48.710 2.298  2.102  0.158  H6  1QO 28 
1QO H7  H7  H 0 1 N N N 17.217 25.590 -46.778 4.376  3.462  0.135  H7  1QO 29 
1QO H8  H8  H 0 1 N N N 18.559 26.034 -44.786 6.555  2.333  -0.033 H8  1QO 30 
1QO H9  H9  H 0 1 N N N 21.896 24.272 -46.505 4.753  -1.402 -0.158 H9  1QO 31 
1QO H12 H12 H 0 1 N N N 25.543 26.817 -46.208 -6.904 2.091  -0.029 H12 1QO 32 
1QO H13 H13 H 0 1 N N N 25.679 26.320 -48.611 -5.909 1.389  2.111  H13 1QO 33 
1QO H14 H14 H 0 1 N N N 25.224 24.049 -49.428 -3.918 -0.060 2.127  H14 1QO 34 
# 
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 
1QO C3  N2  DOUB Y N 1  
1QO C3  C4  SING Y N 2  
1QO N2  C2  SING Y N 3  
1QO C4  C5  DOUB Y N 4  
1QO C2  N1  SING N N 5  
1QO C2  N3  DOUB Y N 6  
1QO N1  C1  SING N N 7  
1QO C5  N3  SING Y N 8  
1QO C5  C6  SING N N 9  
1QO C16 C15 DOUB Y N 10 
1QO C16 C11 SING Y N 11 
1QO C1  C11 SING N N 12 
1QO C15 C14 SING Y N 13 
1QO C7  C6  DOUB Y N 14 
1QO C7  C8  SING Y N 15 
1QO C6  C10 SING Y N 16 
1QO C11 C12 DOUB Y N 17 
1QO C8  C9  DOUB Y N 18 
1QO C10 N4  DOUB Y N 19 
1QO C14 C13 DOUB Y N 20 
1QO C12 C13 SING Y N 21 
1QO C9  N4  SING Y N 22 
1QO N1  H3  SING N N 23 
1QO C4  H5  SING N N 24 
1QO C12 H10 SING N N 25 
1QO C13 H11 SING N N 26 
1QO C1  H2  SING N N 27 
1QO C1  H1  SING N N 28 
1QO C3  H4  SING N N 29 
1QO C7  H6  SING N N 30 
1QO C8  H7  SING N N 31 
1QO C9  H8  SING N N 32 
1QO C10 H9  SING N N 33 
1QO C14 H12 SING N N 34 
1QO C15 H13 SING N N 35 
1QO C16 H14 SING N N 36 
# 
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 
1QO SMILES           ACDLabs              12.01 "n1c(ccnc1NCc2ccccc2)c3cccnc3"                                                                              
1QO InChI            InChI                1.03  "InChI=1S/C16H14N4/c1-2-5-13(6-3-1)11-19-16-18-10-8-15(20-16)14-7-4-9-17-12-14/h1-10,12H,11H2,(H,18,19,20)" 
1QO InChIKey         InChI                1.03  JTYLHRZXSYVYMO-UHFFFAOYSA-N                                                                                 
1QO SMILES_CANONICAL CACTVS               3.370 "C(Nc1nccc(n1)c2cccnc2)c3ccccc3"                                                                            
1QO SMILES           CACTVS               3.370 "C(Nc1nccc(n1)c2cccnc2)c3ccccc3"                                                                            
1QO SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)CNc2nccc(n2)c3cccnc3"                                                                            
1QO SMILES           "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)CNc2nccc(n2)c3cccnc3"                                                                            
# 
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 
1QO "SYSTEMATIC NAME" ACDLabs              12.01 "N-benzyl-4-(pyridin-3-yl)pyrimidin-2-amine"        
1QO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-(phenylmethyl)-4-pyridin-3-yl-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 
1QO "Create component" 2013-04-27 RCSB 
1QO "Initial release"  2013-09-18 RCSB 
# 
