data_MHR
# 
_chem_comp.id                                    MHR 
_chem_comp.name                                  4-(4-propoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H15 N5 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-12-04 
_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                        269.302 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     MHR 
_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        3BHU 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
MHR C2   C2   C 0 1 Y N N -32.728 -18.385 -29.715 -2.263 -1.967 0.001  C2   MHR 1  
MHR C3   C3   C 0 1 Y N N -32.452 -18.556 -28.349 -3.577 -1.532 0.003  C3   MHR 2  
MHR C1   C1   C 0 1 Y N N -32.975 -17.125 -30.265 -1.237 -1.030 -0.001 C1   MHR 3  
MHR C11  C11  C 0 1 Y N N -33.870 -13.645 -30.336 0.649  1.724  -0.004 C11  MHR 4  
MHR N6   N6   N 0 1 N N N -35.865 -10.672 -30.220 3.536  -0.367 0.008  N6   MHR 5  
MHR C12  C12  C 0 1 Y N N -35.184 -11.731 -30.710 2.751  0.772  0.004  C12  MHR 6  
MHR N7   N7   N 0 1 Y N N -35.147 -11.955 -32.045 3.337  1.961  0.002  N7   MHR 7  
MHR C13  C13  C 0 1 Y N N -34.476 -12.994 -32.560 2.621  3.075  -0.001 C13  MHR 8  
MHR C14  C14  C 0 1 Y N N -33.800 -13.862 -31.712 1.242  2.993  -0.005 C14  MHR 9  
MHR N5   N5   N 0 1 Y N N -34.542 -12.562 -29.865 1.433  0.647  -0.000 N5   MHR 10 
MHR C9   C9   C 0 1 Y N N -33.080 -14.542 -29.419 -0.823 1.583  -0.002 C9   MHR 11 
MHR C8   C8   C 0 1 Y N N -32.953 -14.062 -27.988 -1.736 2.588  -0.001 C8   MHR 12 
MHR N2   N2   N 0 1 Y N N -32.656 -15.127 -27.191 -2.994 2.065  0.001  N2   MHR 13 
MHR C4   C4   C 0 1 Y N N -32.650 -16.283 -27.904 -2.942 0.690  0.001  C4   MHR 14 
MHR N1   N1   N 0 1 Y N N -32.406 -17.539 -27.471 -3.879 -0.251 0.003  N1   MHR 15 
MHR C10  C10  C 0 1 Y N N -32.991 -15.985 -29.301 -1.586 0.325  -0.001 C10  MHR 16 
MHR O1   O1   O 0 1 N N N -33.251 -17.002 -31.601 0.064  -1.417 -0.002 O1   MHR 17 
MHR C15  C15  C 0 1 N N N -34.409 -17.660 -32.131 0.322  -2.822 -0.002 C15  MHR 18 
MHR C16  C16  C 0 1 N N N -34.606 -17.296 -33.595 1.833  -3.063 -0.003 C16  MHR 19 
MHR C17  C17  C 0 1 N N N -35.999 -16.743 -33.818 2.110  -4.567 -0.003 C17  MHR 20 
MHR H2   H2   H 0 1 N N N -32.750 -19.252 -30.359 -2.038 -3.023 0.005  H2   MHR 21 
MHR H3   H3   H 0 1 N N N -32.267 -19.556 -27.985 -4.373 -2.262 0.004  H3   MHR 22 
MHR HN6  HN6  H 0 1 N N N -36.033 -10.806 -29.243 4.503  -0.289 0.010  HN6  MHR 23 
MHR HN6A HN6A H 0 0 N N N -35.328 -9.839  -30.354 3.120  -1.243 0.009  HN6A MHR 24 
MHR H13  H13  H 0 1 N N N -34.461 -13.156 -33.628 3.110  4.038  -0.002 H13  MHR 25 
MHR H14  H14  H 0 1 N N N -33.231 -14.689 -32.111 0.635  3.886  -0.009 H14  MHR 26 
MHR H8   H8   H 0 1 N N N -33.077 -13.043 -27.654 -1.500 3.642  -0.001 H8   MHR 27 
MHR HN2  HN2  H 0 1 N N N -32.467 -15.065 -26.211 -3.811 2.588  0.002  HN2  MHR 28 
MHR H15  H15  H 0 1 N N N -34.276 -18.749 -32.045 -0.116 -3.272 0.889  H15  MHR 29 
MHR H15A H15A H 0 0 N N N -35.293 -17.338 -31.562 -0.118 -3.273 -0.891 H15A MHR 30 
MHR H16  H16  H 0 1 N N N -33.865 -16.535 -33.881 2.272  -2.613 -0.894 H16  MHR 31 
MHR H16A H16A H 0 0 N N N -34.477 -18.200 -34.209 2.274  -2.612 0.886  H16A MHR 32 
MHR H17  H17  H 0 1 N N N -36.500 -16.609 -32.848 1.672  -5.017 0.888  H17  MHR 33 
MHR H17A H17A H 0 0 N N N -35.930 -15.773 -34.332 1.670  -5.018 -0.892 H17A MHR 34 
MHR H17B H17B H 0 0 N N N -36.578 -17.446 -34.436 3.187  -4.739 -0.004 H17B MHR 35 
# 
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 
MHR C2  C3   DOUB Y N 1  
MHR C2  C1   SING Y N 2  
MHR C3  N1   SING N N 3  
MHR C1  C10  DOUB Y N 4  
MHR C1  O1   SING N N 5  
MHR C11 C14  SING Y N 6  
MHR C11 N5   DOUB N N 7  
MHR C11 C9   SING Y N 8  
MHR N6  C12  SING Y N 9  
MHR C12 N7   DOUB N N 10 
MHR C12 N5   SING N N 11 
MHR N7  C13  SING N N 12 
MHR C13 C14  DOUB N N 13 
MHR C9  C8   DOUB Y N 14 
MHR C9  C10  SING Y N 15 
MHR C8  N2   SING Y N 16 
MHR N2  C4   SING Y N 17 
MHR C4  N1   DOUB N N 18 
MHR C4  C10  SING N N 19 
MHR O1  C15  SING Y N 20 
MHR C15 C16  SING Y N 21 
MHR C16 C17  SING Y N 22 
MHR C2  H2   SING N N 23 
MHR C3  H3   SING Y N 24 
MHR N6  HN6  SING N N 25 
MHR N6  HN6A SING Y N 26 
MHR C13 H13  SING Y N 27 
MHR C14 H14  SING N N 28 
MHR C8  H8   SING N N 29 
MHR N2  HN2  SING N N 30 
MHR C15 H15  SING N N 31 
MHR C15 H15A SING N N 32 
MHR C16 H16  SING N N 33 
MHR C16 H16A SING N N 34 
MHR C17 H17  SING N N 35 
MHR C17 H17A SING N N 36 
MHR C17 H17B SING N N 37 
# 
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 
MHR SMILES           ACDLabs              10.04 n1ccc(OCCC)c2c1ncc2c3nc(ncc3)N                                                                                                      
MHR InChI            InChI                1.02b InChI=1/C14H15N5O/c1-2-7-20-11-4-6-16-13-12(11)9(8-18-13)10-3-5-17-14(15)19-10/h3-6,8H,2,7H2,1H3,(H,16,18)(H2,15,17,19)/f/h18H,15H2 
MHR InChIKey         InChI                1.02b ZHMRPXZRUZLCNL-HEBYQKOSCC                                                                                                           
MHR SMILES_CANONICAL CACTVS               3.341 CCCOc1ccnc2[nH]cc(c3ccnc(N)n3)c12                                                                                                   
MHR SMILES           CACTVS               3.341 CCCOc1ccnc2[nH]cc(c3ccnc(N)n3)c12                                                                                                   
MHR SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCOc1ccnc2c1c(c[nH]2)c3ccnc(n3)N                                                                                                   
MHR SMILES           "OpenEye OEToolkits" 1.5.0 CCCOc1ccnc2c1c(c[nH]2)c3ccnc(n3)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 
MHR "SYSTEMATIC NAME" ACDLabs              10.04 4-(4-propoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine 
MHR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 4-(4-propoxy-1H-pyrrolo[5,4-b]pyridin-3-yl)pyrimidin-2-amine 
# 
