data_1BM
# 
_chem_comp.id                                    1BM 
_chem_comp.name                                  3-{[2-(1H-BENZIMIDAZOL-1-YL)-6-{[2-(DIETHYLAMINO)ETHYL]AMINO}PYRIMIDIN-4-YL]AMINO}-4-METHYLPHENOL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H29 N7 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-07-19 
_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                        431.533 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     1BM 
_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        2HK5 
_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 
1BM O21  O21  O 0 1 N N N 50.860 8.945  2.093   3.584  2.482  -2.165 O21  1BM 1  
1BM C17  C17  C 0 1 Y N N 49.957 9.834  1.681   2.733  2.977  -1.229 C17  1BM 2  
1BM C13  C13  C 0 1 Y N N 49.174 10.583 2.560   3.122  4.044  -0.431 C13  1BM 3  
1BM C16  C16  C 0 1 Y N N 48.231 11.475 2.054   2.257  4.548  0.521  C16  1BM 4  
1BM C15  C15  C 0 1 Y N N 48.064 11.602 0.676   1.001  3.996  0.679  C15  1BM 5  
1BM C19  C19  C 0 1 N N N 47.063 12.563 0.098   0.060  4.549  1.718  C19  1BM 6  
1BM C14  C14  C 0 1 Y N N 49.791 9.997  0.311   1.475  2.416  -1.070 C14  1BM 7  
1BM C11  C11  C 0 1 Y N N 48.848 10.874 -0.205  0.608  2.924  -0.113 C11  1BM 8  
1BM N3   N3   N 0 1 N N N 48.710 10.998 -1.547  -0.661 2.361  0.050  N3   1BM 9  
1BM C2   C2   C 0 1 Y N N 48.122 10.052 -2.311  -0.815 0.983  0.049  C2   1BM 10 
1BM N1   N1   N 0 1 Y N N 48.007 10.304 -3.629  -2.030 0.439  0.026  N1   1BM 11 
1BM C9   C9   C 0 1 Y N N 47.620 8.848  -1.815  0.300  0.149  0.072  C9   1BM 12 
1BM C8   C8   C 0 1 Y N N 47.036 7.912  -2.666  0.096  -1.228 0.069  C8   1BM 13 
1BM N10  N10  N 0 1 N N N 46.540 6.721  -2.246  1.176  -2.097 0.090  N10  1BM 14 
1BM C27  C27  C 0 1 N N N 46.513 6.258  -0.870  2.536  -1.573 0.233  C27  1BM 15 
1BM C30  C30  C 0 1 N N N 47.817 5.705  -0.295  3.536  -2.731 0.199  C30  1BM 16 
1BM N34  N34  N 0 1 N N N 48.073 4.382  -0.852  4.904  -2.196 0.192  N34  1BM 17 
1BM C36  C36  C 0 1 N N N 47.870 3.218  0.007   5.203  -1.785 1.570  C36  1BM 18 
1BM C42  C42  C 0 1 N N N 47.736 1.902  -0.731  6.512  -0.993 1.593  C42  1BM 19 
1BM C35  C35  C 0 1 N N N 48.540 4.282  -2.228  5.796  -3.323 -0.115 C35  1BM 20 
1BM C38  C38  C 0 1 N N N 49.875 4.966  -2.405  5.612  -3.735 -1.577 C38  1BM 21 
1BM N6   N6   N 0 1 Y N N 46.942 8.213  -3.982  -1.148 -1.699 0.040  N6   1BM 22 
1BM C5   C5   C 0 1 Y N N 47.425 9.390  -4.440  -2.184 -0.875 0.024  C5   1BM 23 
1BM N7   N7   N 0 1 Y N N 47.370 9.752  -5.788  -3.471 -1.406 0.000  N7   1BM 24 
1BM C49  C49  C 0 1 Y N N 46.726 9.175  -6.885  -4.655 -0.689 -0.018 C49  1BM 25 
1BM C54  C54  C 0 1 Y N N 45.937 8.033  -6.975  -4.964 0.663  -0.031 C54  1BM 26 
1BM C53  C53  C 0 1 Y N N 46.994 9.957  -7.995  -5.685 -1.644 -0.042 C53  1BM 27 
1BM N51  N51  N 0 1 Y N N 47.750 11.034 -7.698  -5.094 -2.867 -0.029 N51  1BM 28 
1BM C50  C50  C 0 1 Y N N 48.031 10.943 -6.284  -3.801 -2.730 -0.005 C50  1BM 29 
1BM C55  C55  C 0 1 Y N N 46.496 9.629  -9.248  -7.016 -1.220 -0.067 C55  1BM 30 
1BM C56  C56  C 0 1 Y N N 45.716 8.479  -9.350  -7.304 0.127  -0.073 C56  1BM 31 
1BM C58  C58  C 0 1 Y N N 45.443 7.688  -8.231  -6.282 1.065  -0.056 C58  1BM 32 
1BM HO21 HO21 H 0 0 N N N 51.447 8.733  1.376   3.469  3.021  -2.960 HO21 1BM 33 
1BM H13  H13  H 0 1 N N N 49.298 10.472 3.627   4.102  4.480  -0.555 H13  1BM 34 
1BM H16  H16  H 0 1 N N N 47.630 12.067 2.728   2.562  5.379  1.140  H16  1BM 35 
1BM H191 1H19 H 0 0 N N N 46.581 12.106 -0.779  -0.544 5.341  1.277  H191 1BM 36 
1BM H192 2H19 H 0 0 N N N 47.576 13.488 -0.205  -0.592 3.753  2.078  H192 1BM 37 
1BM H193 3H19 H 0 0 N N N 46.300 12.798 0.855   0.635  4.952  2.552  H193 1BM 38 
1BM H14  H14  H 0 1 N N N 50.410 9.428  -0.367  1.171  1.585  -1.690 H14  1BM 39 
1BM HN3  HN3  H 0 1 N N N 49.058 11.824 -1.990  -1.435 2.935  0.164  HN3  1BM 40 
1BM H9   H9   H 0 1 N N N 47.685 8.639  -0.757  1.298  0.561  0.091  H9   1BM 41 
1BM HN10 HN10 H 0 0 N N N 45.579 6.739  -2.522  1.031  -3.053 0.011  HN10 1BM 42 
1BM H271 1H27 H 0 0 N N N 45.812 5.410  -0.864  2.624  -1.045 1.183  H271 1BM 43 
1BM H272 2H27 H 0 0 N N N 46.226 7.118  -0.247  2.748  -0.885 -0.586 H272 1BM 44 
1BM H301 1H30 H 0 0 N N N 47.732 5.631  0.799   3.373  -3.324 -0.701 H301 1BM 45 
1BM H302 2H30 H 0 0 N N N 48.647 6.379  -0.555  3.395  -3.358 1.078  H302 1BM 46 
1BM H361 1H36 H 0 0 N N N 46.918 3.380  0.535   5.302  -2.669 2.200  H361 1BM 47 
1BM H362 2H36 H 0 0 N N N 48.739 3.140  0.677   4.394  -1.159 1.946  H362 1BM 48 
1BM H421 1H42 H 0 0 N N N 46.809 1.399  -0.418  6.413  -0.109 0.963  H421 1BM 49 
1BM H422 2H42 H 0 0 N N N 48.598 1.261  -0.496  6.734  -0.688 2.616  H422 1BM 50 
1BM H423 3H42 H 0 0 N N N 47.704 2.090  -1.814  7.322  -1.618 1.217  H423 1BM 51 
1BM H351 1H35 H 0 0 N N N 47.806 4.776  -2.882  6.830  -3.023 0.051  H351 1BM 52 
1BM H352 2H35 H 0 0 N N N 48.647 3.219  -2.491  5.553  -4.165 0.533  H352 1BM 53 
1BM H381 1H38 H 0 0 N N N 50.670 4.331  -1.987  6.318  -4.528 -1.823 H381 1BM 54 
1BM H382 2H38 H 0 0 N N N 49.864 5.933  -1.880  4.594  -4.095 -1.728 H382 1BM 55 
1BM H383 3H38 H 0 0 N N N 50.063 5.132  -3.476  5.792  -2.875 -2.222 H383 1BM 56 
1BM H54  H54  H 0 1 N N N 45.715 7.436  -6.103  -4.173 1.399  -0.017 H54  1BM 57 
1BM H50  H50  H 0 1 N N N 48.624 11.634 -5.704  -3.092 -3.545 0.009  H50  1BM 58 
1BM H55  H55  H 0 1 N N N 46.705 10.242 -10.112 -7.816 -1.945 -0.081 H55  1BM 59 
1BM H56  H56  H 0 1 N N N 45.315 8.194  -10.311 -8.332 0.454  -0.092 H56  1BM 60 
1BM H58  H58  H 0 1 N N N 44.841 6.798  -8.341  -6.522 2.118  -0.062 H58  1BM 61 
# 
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 
1BM O21 C17  SING N N 1  
1BM O21 HO21 SING N N 2  
1BM C17 C13  DOUB Y N 3  
1BM C17 C14  SING Y N 4  
1BM C13 C16  SING Y N 5  
1BM C13 H13  SING N N 6  
1BM C16 C15  DOUB Y N 7  
1BM C16 H16  SING N N 8  
1BM C15 C19  SING N N 9  
1BM C15 C11  SING Y N 10 
1BM C19 H191 SING N N 11 
1BM C19 H192 SING N N 12 
1BM C19 H193 SING N N 13 
1BM C14 C11  DOUB Y N 14 
1BM C14 H14  SING N N 15 
1BM C11 N3   SING N N 16 
1BM N3  C2   SING N N 17 
1BM N3  HN3  SING N N 18 
1BM C2  N1   DOUB Y N 19 
1BM C2  C9   SING Y N 20 
1BM N1  C5   SING Y N 21 
1BM C9  C8   DOUB Y N 22 
1BM C9  H9   SING N N 23 
1BM C8  N10  SING N N 24 
1BM C8  N6   SING Y N 25 
1BM N10 C27  SING N N 26 
1BM N10 HN10 SING N N 27 
1BM C27 C30  SING N N 28 
1BM C27 H271 SING N N 29 
1BM C27 H272 SING N N 30 
1BM C30 N34  SING N N 31 
1BM C30 H301 SING N N 32 
1BM C30 H302 SING N N 33 
1BM N34 C36  SING N N 34 
1BM N34 C35  SING N N 35 
1BM C36 C42  SING N N 36 
1BM C36 H361 SING N N 37 
1BM C36 H362 SING N N 38 
1BM C42 H421 SING N N 39 
1BM C42 H422 SING N N 40 
1BM C42 H423 SING N N 41 
1BM C35 C38  SING N N 42 
1BM C35 H351 SING N N 43 
1BM C35 H352 SING N N 44 
1BM C38 H381 SING N N 45 
1BM C38 H382 SING N N 46 
1BM C38 H383 SING N N 47 
1BM N6  C5   DOUB Y N 48 
1BM C5  N7   SING N N 49 
1BM N7  C49  SING Y N 50 
1BM N7  C50  SING Y N 51 
1BM C49 C54  SING Y N 52 
1BM C49 C53  DOUB Y N 53 
1BM C54 C58  DOUB Y N 54 
1BM C54 H54  SING N N 55 
1BM C53 N51  SING Y N 56 
1BM C53 C55  SING Y N 57 
1BM N51 C50  DOUB Y N 58 
1BM C50 H50  SING N N 59 
1BM C55 C56  DOUB Y N 60 
1BM C55 H55  SING N N 61 
1BM C56 C58  SING Y N 62 
1BM C56 H56  SING N N 63 
1BM C58 H58  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 
1BM SMILES           ACDLabs              10.04 Oc1cc(c(cc1)C)Nc2nc(nc(NCCN(CC)CC)c2)n3c4ccccc4nc3                                                                                                                                 
1BM InChI            InChI                1.02b InChI=1/C24H29N7O/c1-4-30(5-2)13-12-25-22-15-23(27-20-14-18(32)11-10-17(20)3)29-24(28-22)31-16-26-19-8-6-7-9-21(19)31/h6-11,14-16,32H,4-5,12-13H2,1-3H3,(H2,25,27,28,29)/f/h25,27H 
1BM InChIKey         InChI                1.02b OAILDJYOGMMAOQ-JJFURXLTCV                                                                                                                                                          
1BM SMILES_CANONICAL CACTVS               3.341 CCN(CC)CCNc1cc(Nc2cc(O)ccc2C)nc(n1)n3cnc4ccccc34                                                                                                                                   
1BM SMILES           CACTVS               3.341 CCN(CC)CCNc1cc(Nc2cc(O)ccc2C)nc(n1)n3cnc4ccccc34                                                                                                                                   
1BM SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCN(CC)CCNc1cc(nc(n1)n2cnc3c2cccc3)Nc4cc(ccc4C)O                                                                                                                                   
1BM SMILES           "OpenEye OEToolkits" 1.5.0 CCN(CC)CCNc1cc(nc(n1)n2cnc3c2cccc3)Nc4cc(ccc4C)O                                                                                                                                   
# 
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 
1BM "SYSTEMATIC NAME" ACDLabs              10.04 3-{[2-(1H-benzimidazol-1-yl)-6-{[2-(diethylamino)ethyl]amino}pyrimidin-4-yl]amino}-4-methylphenol 
1BM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 3-[[2-(benzimidazol-1-yl)-6-(2-diethylaminoethylamino)pyrimidin-4-yl]amino]-4-methyl-phenol       
# 
