data_PM1
# 
_chem_comp.id                                    PM1 
_chem_comp.name                                  [2-AMINO-6-(2,6-DIFLUORO-BENZOYL)-IMIDAZO[1,2-A]PYRIDIN-3-YL]-PHENYL-METHANONE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H13 F2 N3 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-07-21 
_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                        377.344 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PM1 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1PYE 
_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 
PM1 C1   C1   C 0 1 Y N N 12.164 -8.888  22.864 0.333  0.160  -1.239 C1   PM1 1  
PM1 C2   C2   C 0 1 Y N N 13.034 -9.259  23.935 0.239  0.510  0.091  C2   PM1 2  
PM1 N3   N3   N 0 1 Y N N 13.976 -10.250 23.842 1.102  0.001  0.995  N3   PM1 3  
PM1 C4   C4   C 0 1 Y N N 14.134 -10.948 22.596 2.086  -0.869 0.614  C4   PM1 4  
PM1 C5   C5   C 0 1 Y N N 13.315 -10.645 21.504 2.206  -1.244 -0.737 C5   PM1 5  
PM1 C6   C6   C 0 1 Y N N 12.335 -9.604  21.629 1.343  -0.738 -1.656 C6   PM1 6  
PM1 C10  C10  C 0 1 Y N N 14.941 -10.778 24.721 1.223  0.178  2.367  C10  PM1 7  
PM1 C11  C11  C 0 1 Y N N 15.594 -11.795 23.983 2.309  -0.606 2.766  C11  PM1 8  
PM1 N12  N12  N 0 1 Y N N 15.113 -11.872 22.730 2.791  -1.216 1.689  N12  PM1 9  
PM1 C13  C13  C 0 1 N N N 15.293 -10.497 26.129 0.416  0.986  3.190  C13  PM1 10 
PM1 C14  C14  C 0 1 Y N N 14.660 -9.462  26.984 -0.738 0.396  3.902  C14  PM1 11 
PM1 C15  C15  C 0 1 Y N N 13.397 -9.737  27.636 -1.470 1.165  4.808  C15  PM1 12 
PM1 C16  C16  C 0 1 Y N N 12.778 -8.733  28.471 -2.546 0.609  5.468  C16  PM1 13 
PM1 C17  C17  C 0 1 Y N N 13.423 -7.470  28.649 -2.901 -0.707 5.234  C17  PM1 14 
PM1 C18  C18  C 0 1 Y N N 14.668 -7.193  28.000 -2.179 -1.475 4.338  C18  PM1 15 
PM1 C19  C19  C 0 1 Y N N 15.293 -8.184  27.167 -1.104 -0.929 3.666  C19  PM1 16 
PM1 C23  C23  C 0 1 N N N 11.107 -7.797  22.975 -0.613 0.721  -2.222 C23  PM1 17 
PM1 C24  C24  C 0 1 Y N N 10.944 -7.050  24.311 -0.582 0.259  -3.622 C24  PM1 18 
PM1 C25  C25  C 0 1 Y N N 9.752  -7.248  25.088 0.291  0.853  -4.540 C25  PM1 19 
PM1 C26  C26  C 0 1 Y N N 9.519  -6.589  26.342 0.316  0.410  -5.849 C26  PM1 20 
PM1 C27  C27  C 0 1 Y N N 10.496 -5.677  26.858 -0.525 -0.609 -6.255 C27  PM1 21 
PM1 C28  C28  C 0 1 Y N N 11.707 -5.431  26.137 -1.395 -1.198 -5.356 C28  PM1 22 
PM1 C29  C29  C 0 1 Y N N 11.928 -6.094  24.883 -1.430 -0.772 -4.042 C29  PM1 23 
PM1 O33  O33  O 0 1 N N N 10.379 -7.517  21.989 -1.419 1.564  -1.877 O33  PM1 24 
PM1 O34  O34  O 0 1 N N N 16.219 -11.172 26.628 0.670  2.172  3.317  O34  PM1 25 
PM1 N35  N35  N 0 1 N N N 16.674 -12.647 24.481 2.794  -0.731 4.058  N35  PM1 26 
PM1 F36  F36  F 0 1 N N N 8.800  -8.083  24.669 1.114  1.849  -4.146 F36  PM1 27 
PM1 F39  F39  F 0 1 N N N 13.091 -5.809  24.278 -2.281 -1.349 -3.165 F39  PM1 28 
PM1 H2   H2   H 0 1 N N N 12.974 -8.741  24.907 -0.530 1.196  0.413  H2   PM1 29 
PM1 H5   H5   H 0 1 N N N 13.439 -11.213 20.567 2.982  -1.931 -1.042 H5   PM1 30 
PM1 H6   H6   H 0 1 N N N 11.703 -9.350  20.762 1.426  -1.019 -2.696 H6   PM1 31 
PM1 H15  H15  H 0 1 N N N 12.905 -10.714 27.496 -1.195 2.193  4.992  H15  PM1 32 
PM1 H16  H16  H 0 1 N N N 11.815 -8.930  28.972 -3.114 1.203  6.170  H16  PM1 33 
PM1 H17  H17  H 0 1 N N N 12.957 -6.704  29.291 -3.744 -1.137 5.754  H17  PM1 34 
PM1 H18  H18  H 0 1 N N N 15.148 -6.210  28.143 -2.460 -2.502 4.159  H18  PM1 35 
PM1 H19  H19  H 0 1 N N N 16.253 -7.965  26.671 -0.542 -1.529 2.967  H19  PM1 36 
PM1 H26  H26  H 0 1 N N N 8.592  -6.783  26.907 0.992  0.864  -6.558 H26  PM1 37 
PM1 H27  H27  H 0 1 N N N 10.315 -5.161  27.816 -0.502 -0.948 -7.281 H27  PM1 38 
PM1 H28  H28  H 0 1 N N N 12.462 -4.737  26.544 -2.048 -1.994 -5.681 H28  PM1 39 
PM1 H351 1H35 H 0 0 N N N 16.329 -13.084 25.335 3.506  -1.361 4.250  H351 PM1 40 
PM1 H352 2H35 H 0 0 N N N 17.144 -13.379 23.949 2.424  -0.186 4.769  H352 PM1 41 
# 
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 
PM1 C1  C2   DOUB Y N 1  
PM1 C1  C6   SING Y N 2  
PM1 C1  C23  SING N N 3  
PM1 C2  N3   SING Y N 4  
PM1 C2  H2   SING N N 5  
PM1 N3  C4   SING Y N 6  
PM1 N3  C10  SING Y N 7  
PM1 C4  C5   SING Y N 8  
PM1 C4  N12  DOUB Y N 9  
PM1 C5  C6   DOUB Y N 10 
PM1 C5  H5   SING N N 11 
PM1 C6  H6   SING N N 12 
PM1 C10 C11  DOUB Y N 13 
PM1 C10 C13  SING N N 14 
PM1 C11 N12  SING Y N 15 
PM1 C11 N35  SING N N 16 
PM1 C13 C14  SING N N 17 
PM1 C13 O34  DOUB N N 18 
PM1 C14 C15  DOUB Y N 19 
PM1 C14 C19  SING Y N 20 
PM1 C15 C16  SING Y N 21 
PM1 C15 H15  SING N N 22 
PM1 C16 C17  DOUB Y N 23 
PM1 C16 H16  SING N N 24 
PM1 C17 C18  SING Y N 25 
PM1 C17 H17  SING N N 26 
PM1 C18 C19  DOUB Y N 27 
PM1 C18 H18  SING N N 28 
PM1 C19 H19  SING N N 29 
PM1 C23 C24  SING N N 30 
PM1 C23 O33  DOUB N N 31 
PM1 C24 C25  DOUB Y N 32 
PM1 C24 C29  SING Y N 33 
PM1 C25 C26  SING Y N 34 
PM1 C25 F36  SING N N 35 
PM1 C26 C27  DOUB Y N 36 
PM1 C26 H26  SING N N 37 
PM1 C27 C28  SING Y N 38 
PM1 C27 H27  SING N N 39 
PM1 C28 C29  DOUB Y N 40 
PM1 C28 H28  SING N N 41 
PM1 C29 F39  SING N N 42 
PM1 N35 H351 SING N N 43 
PM1 N35 H352 SING N N 44 
# 
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 
PM1 SMILES           ACDLabs              10.04 Fc1cccc(F)c1C(=O)c2ccc3nc(c(n3c2)C(=O)c4ccccc4)N                                                                         
PM1 InChI            InChI                1.02b InChI=1/C21H13F2N3O2/c22-14-7-4-8-15(23)17(14)19(27)13-9-10-16-25-21(24)18(26(16)11-13)20(28)12-5-2-1-3-6-12/h1-11H,24H2 
PM1 InChIKey         InChI                1.02b WUGJIPFLBOATGL-UHFFFAOYAI                                                                                                
PM1 SMILES_CANONICAL CACTVS               3.341 Nc1nc2ccc(cn2c1C(=O)c3ccccc3)C(=O)c4c(F)cccc4F                                                                           
PM1 SMILES           CACTVS               3.341 Nc1nc2ccc(cn2c1C(=O)c3ccccc3)C(=O)c4c(F)cccc4F                                                                           
PM1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)C(=O)c2c(nc3n2cc(cc3)C(=O)c4c(cccc4F)F)N                                                                       
PM1 SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)C(=O)c2c(nc3n2cc(cc3)C(=O)c4c(cccc4F)F)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 
PM1 "SYSTEMATIC NAME" ACDLabs              10.04 {2-amino-6-[(2,6-difluorophenyl)carbonyl]imidazo[1,2-a]pyridin-3-yl}(phenyl)methanone 
PM1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 [2-amino-6-(2,6-difluorophenyl)carbonyl-imidazo[3,2-a]pyridin-3-yl]-phenyl-methanone  
# 
