data_1PM
# 
_chem_comp.id                                    1PM 
_chem_comp.name                                  "methyl (3S)-3-{2-[(1,3-benzodioxol-5-ylmethyl)amino]-2-oxoethyl}-4-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]piperazine-1-carboxylate" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H25 N7 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-11-15 
_chem_comp.pdbx_modified_date                    2009-01-29 
_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                        479.489 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     1PM 
_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        1DD7 
_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 
1PM N3   N3   N 0 1 Y N N 68.028 -8.975  52.359 -2.886 -3.833 0.664  N3   1PM 1  
1PM C4   C4   C 0 1 Y N N 66.683 -8.846  52.485 -2.901 -5.203 0.756  C4   1PM 2  
1PM C5   C5   C 0 1 Y N N 66.367 -9.161  53.766 -3.191 -5.503 2.036  C5   1PM 3  
1PM NFE  NFE  N 0 1 Y N N 67.518 -9.467  54.440 -3.348 -4.355 2.711  NFE  1PM 4  
1PM C2   C2   C 0 1 Y N N 68.497 -9.340  53.547 -3.169 -3.348 1.902  C2   1PM 5  
1PM C11  C11  C 0 1 Y N N 68.781 -8.761  51.250 -2.624 -3.082 -0.482 C11  1PM 6  
1PM N12  N12  N 0 1 Y N N 70.121 -8.950  51.264 -2.756 -1.767 -0.434 N12  1PM 7  
1PM C13  C13  C 0 1 Y N N 70.939 -8.791  50.186 -2.514 -1.023 -1.509 C13  1PM 8  
1PM C14  C14  C 0 1 Y N N 70.322 -8.401  48.966 -2.118 -1.650 -2.692 C14  1PM 9  
1PM C15  C15  C 0 1 Y N N 68.949 -8.200  48.935 -1.992 -3.026 -2.697 C15  1PM 10 
1PM N16  N16  N 0 1 Y N N 68.222 -8.384  50.062 -2.245 -3.703 -1.587 N16  1PM 11 
1PM N21  N21  N 0 1 N N N 72.254 -9.034  50.350 -2.653 0.355  -1.456 N21  1PM 12 
1PM C22  C22  C 0 1 N N N 72.786 -9.267  51.682 -4.029 0.732  -1.106 C22  1PM 13 
1PM C23  C23  C 0 1 N N N 73.359 -10.680 51.716 -4.188 2.250  -1.235 C23  1PM 14 
1PM N24  N24  N 0 1 N N N 74.429 -10.740 50.741 -3.141 2.899  -0.430 N24  1PM 15 
1PM C25  C25  C 0 1 N N N 74.062 -10.429 49.351 -1.747 2.474  -0.627 C25  1PM 16 
1PM C26  C26  C 0 1 N N S 73.205 -9.109  49.224 -1.685 0.946  -0.522 C26  1PM 17 
1PM C27  C27  C 0 1 N N N 75.715 -11.061 51.100 -3.452 3.858  0.465  C27  1PM 18 
1PM O28  O28  O 0 1 N N N 76.016 -11.314 52.302 -2.575 4.383  1.122  O28  1PM 19 
1PM O29  O29  O 0 1 N N N 76.703 -11.118 50.171 -4.734 4.234  0.631  O29  1PM 20 
1PM C30  C30  C 0 1 N N N 78.086 -11.441 50.361 -4.995 5.273  1.612  C30  1PM 21 
1PM C31  C31  C 0 1 N N N 74.097 -7.806  49.148 -0.276 0.467  -0.877 C31  1PM 22 
1PM C32  C32  C 0 1 N N N 73.314 -6.524  48.978 0.697  0.952  0.167  C32  1PM 23 
1PM O33  O33  O 0 1 N N N 72.955 -6.178  47.809 0.289  1.517  1.160  O33  1PM 24 
1PM N34  N34  N 0 1 N N N 72.983 -5.738  50.051 2.020  0.757  -0.002 N34  1PM 25 
1PM C36  C36  C 0 1 N N N 72.234 -4.508  50.002 2.957  1.128  1.062  C36  1PM 26 
1PM C41  C41  C 0 1 Y N N 71.273 -4.499  51.114 4.370  0.917  0.582  C41  1PM 27 
1PM C42  C42  C 0 1 Y N N 71.558 -3.759  52.279 5.043  1.945  -0.052 C42  1PM 28 
1PM C43  C43  C 0 1 Y N N 70.664 -3.752  53.371 6.339  1.757  -0.495 C43  1PM 29 
1PM C44  C44  C 0 1 Y N N 69.466 -4.478  53.259 6.967  0.537  -0.303 C44  1PM 30 
1PM C45  C45  C 0 1 Y N N 69.189 -5.209  52.133 6.289  -0.498 0.336  C45  1PM 31 
1PM C46  C46  C 0 1 Y N N 70.064 -5.224  51.041 4.992  -0.301 0.782  C46  1PM 32 
1PM O47  O47  O 0 1 N N N 68.471 -4.635  54.144 8.215  0.099  -0.638 O47  1PM 33 
1PM C48  C48  C 0 1 N N N 67.482 -5.478  53.577 8.439  -1.076 0.164  C48  1PM 34 
1PM O49  O49  O 0 1 N N N 68.002 -5.804  52.290 7.113  -1.584 0.402  O49  1PM 35 
1PM H4   H4   H 0 1 N N N 65.993 -8.548  51.710 -2.717 -5.904 -0.044 H4   1PM 36 
1PM H5   H5   H 0 1 N N N 65.372 -9.169  54.185 -3.280 -6.498 2.448  H5   1PM 37 
1PM H2   H2   H 0 1 N N N 69.541 -9.512  53.761 -3.234 -2.304 2.171  H2   1PM 38 
1PM H14  H14  H 0 1 N N N 70.915 -8.263  48.074 -1.914 -1.073 -3.582 H14  1PM 39 
1PM H15  H15  H 0 1 N N N 68.464 -7.899  48.018 -1.688 -3.543 -3.595 H15  1PM 40 
1PM H22  H22  H 0 1 N N N 73.576 -8.535  51.905 -4.725 0.235  -1.782 H22  1PM 41 
1PM H23  H23  H 0 1 N N N 73.748 -10.907 52.720 -4.080 2.543  -2.279 H23  1PM 42 
1PM H25  H25  H 0 1 N N N 74.987 -10.299 48.769 -1.405 2.787  -1.613 H25  1PM 43 
1PM H301 H301 H 0 0 N N N 78.582 -11.524 49.382 -6.064 5.480  1.646  H301 1PM 44 
1PM H302 H302 H 0 0 N N N 78.570 -10.649 50.951 -4.658 4.938  2.593  H302 1PM 45 
1PM H303 H303 H 0 0 N N N 78.168 -12.399 50.896 -4.458 6.179  1.333  H303 1PM 46 
1PM H311 H311 H 0 0 N N N 74.667 -7.732  50.086 -0.260 -0.622 -0.910 H311 1PM 47 
1PM H312 H312 H 0 0 N N N 74.734 -7.909  48.257 0.009  0.865  -1.851 H312 1PM 48 
1PM H35  H35  H 0 1 N N N 73.290 -6.047  50.951 2.351  0.372  -0.828 H35  1PM 49 
1PM H361 H361 H 0 0 N N N 72.918 -3.652  50.095 2.814  2.176  1.323  H361 1PM 50 
1PM H362 H362 H 0 0 N N N 71.699 -4.432  49.044 2.774  0.507  1.939  H362 1PM 51 
1PM H42  H42  H 0 1 N N N 72.474 -3.189  52.337 4.555  2.896  -0.203 H42  1PM 52 
1PM H43  H43  H 0 1 N N N 70.895 -3.202  54.271 6.862  2.561  -0.990 H43  1PM 53 
1PM H46  H46  H 0 1 N N N 69.817 -5.785  50.152 4.466  -1.100 1.282  H46  1PM 54 
1PM H481 H481 H 0 0 N N N 67.328 -6.381  54.187 9.036  -1.805 -0.383 H481 1PM 55 
1PM H482 H482 H 0 0 N N N 66.497 -4.992  53.522 8.922  -0.812 1.104  H482 1PM 56 
1PM H221 H221 H 0 0 N N N 71.992 -9.157  52.436 -4.240 0.429  -0.080 ?    ?   57 
1PM H231 H231 H 0 0 N N N 72.579 -11.419 51.480 -5.170 2.548  -0.868 ?    ?   58 
1PM H24  H24  H 0 1 N N N 73.449 -11.261 48.975 -1.116 2.919  0.142  ?    ?   59 
1PM H251 H251 H 0 0 N N N 72.652 -9.156  48.274 -1.928 0.641  0.495  ?    ?   60 
# 
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 
1PM N3  C4   SING Y N 1  
1PM N3  C2   SING Y N 2  
1PM N3  C11  SING N N 3  
1PM C4  C5   DOUB Y N 4  
1PM C4  H4   SING N N 5  
1PM C5  NFE  SING Y N 6  
1PM C5  H5   SING N N 7  
1PM NFE C2   DOUB Y N 8  
1PM C2  H2   SING N N 9  
1PM C11 N12  DOUB Y N 10 
1PM C11 N16  SING Y N 11 
1PM N12 C13  SING Y N 12 
1PM C13 C14  DOUB Y N 13 
1PM C13 N21  SING N N 14 
1PM C14 C15  SING Y N 15 
1PM C14 H14  SING N N 16 
1PM C15 N16  DOUB Y N 17 
1PM C15 H15  SING N N 18 
1PM N21 C22  SING N N 19 
1PM N21 C26  SING N N 20 
1PM C22 C23  SING N N 21 
1PM C22 H22  SING N N 22 
1PM C23 N24  SING N N 23 
1PM C23 H23  SING N N 24 
1PM N24 C25  SING N N 25 
1PM N24 C27  SING N N 26 
1PM C25 C26  SING N N 27 
1PM C25 H25  SING N N 28 
1PM C26 C31  SING N N 29 
1PM C27 O28  DOUB N N 30 
1PM C27 O29  SING N N 31 
1PM O29 C30  SING N N 32 
1PM C30 H301 SING N N 33 
1PM C30 H302 SING N N 34 
1PM C30 H303 SING N N 35 
1PM C31 C32  SING N N 36 
1PM C31 H311 SING N N 37 
1PM C31 H312 SING N N 38 
1PM C32 O33  DOUB N N 39 
1PM C32 N34  SING N N 40 
1PM N34 C36  SING N N 41 
1PM N34 H35  SING N N 42 
1PM C36 C41  SING N N 43 
1PM C36 H361 SING N N 44 
1PM C36 H362 SING N N 45 
1PM C41 C42  DOUB N N 46 
1PM C41 C46  SING N N 47 
1PM C42 C43  SING N N 48 
1PM C42 H42  SING N N 49 
1PM C43 C44  DOUB Y N 50 
1PM C43 H43  SING Y N 51 
1PM C44 C45  SING Y N 52 
1PM C44 O47  SING N N 53 
1PM C45 C46  DOUB Y N 54 
1PM C45 O49  SING N N 55 
1PM C46 H46  SING Y N 56 
1PM O47 C48  SING N N 57 
1PM C48 O49  SING Y N 58 
1PM C48 H481 SING N N 59 
1PM C48 H482 SING N N 60 
1PM C22 H221 SING N N 61 
1PM C23 H231 SING N N 62 
1PM C25 H24  SING N N 63 
1PM C26 H251 SING N N 64 
# 
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 
1PM InChI            InChI                1.02b InChI=1/C23H25N7O5/c1-33-23(32)28-8-9-30(20-4-5-25-22(27-20)29-7-6-24-14-29)17(13-28)11-21(31)26-12-16-2-3-18-19(10-16)35-15-34-18/h2-7,10,14,17H,8-9,11-13,15H2,1H3,(H,26,31)/t17-/m0/s1/f/h26H 
1PM InChIKey         InChI                1.02b NVYMEDQKBQMAKF-NCJDCSQMDI                                                                                                                                                                        
1PM SMILES_CANONICAL CACTVS               3.352 COC(=O)N1CCN([C@H](C1)CC(=O)NCc2ccc3OCOc3c2)c4ccnc(n4)n5ccnc5                                                                                                                                    
1PM SMILES           CACTVS               3.352 COC(=O)N1CCN([CH](C1)CC(=O)NCc2ccc3OCOc3c2)c4ccnc(n4)n5ccnc5                                                                                                                                     
1PM SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 COC(=O)N1CCN([C@H](C1)CC(=O)NCc2ccc3c(c2)OCO3)c4ccnc(n4)n5ccnc5                                                                                                                                  
1PM SMILES           "OpenEye OEToolkits" 1.6.1 COC(=O)N1CCN(C(C1)CC(=O)NCc2ccc3c(c2)OCO3)c4ccnc(n4)n5ccnc5                                                                                                                                      
# 
_pdbx_chem_comp_identifier.comp_id           1PM 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   1.6.1 
_pdbx_chem_comp_identifier.identifier        "methyl (3S)-3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxo-ethyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carboxylate" 
# 
