data_HPM
# 
_chem_comp.id                                    HPM 
_chem_comp.name                                  N-{5-[(7-{[(2S)-2-HYDROXY-3-PIPERIDIN-1-YLPROPYL]OXY}-6-METHOXYQUINAZOLIN-4-YL)AMINO]PYRIMIDIN-2-YL}BENZAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C28 H31 N7 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-11-09 
_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                        529.590 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     HPM 
_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        2C6E 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
HPM C1   C1   C 0 1 N N N 21.364 83.849  79.751 -9.405  -2.443 -0.447 C1   HPM 1  
HPM C2   C2   C 0 1 N N N 21.204 82.482  80.488 -10.932 -2.380 -0.375 C2   HPM 2  
HPM C3   C3   C 0 1 N N N 20.089 81.594  79.848 -11.351 -1.882 1.011  C3   HPM 3  
HPM C4   C4   C 0 1 N N N 20.171 81.530  78.286 -10.672 -0.535 1.281  C4   HPM 4  
HPM C5   C5   C 0 1 N N N 20.403 82.931  77.637 -9.159  -0.695 1.124  C5   HPM 5  
HPM N6   N6   N 0 1 N N N 21.562 83.678  78.268 -8.843  -1.103 -0.250 N6   HPM 6  
HPM C7   C7   C 0 1 N N N 21.844 85.007  77.590 -7.383  -1.242 -0.323 C7   HPM 7  
HPM C8   C8   C 0 1 N N S 22.091 84.946  76.062 -6.729  0.127  -0.123 C8   HPM 8  
HPM C9   C9   C 0 1 N N N 21.703 86.217  75.301 -5.209  -0.015 -0.218 C9   HPM 9  
HPM O10  O10  O 0 1 N N N 22.186 86.127  73.930 -4.593  1.239  0.084  O10  HPM 10 
HPM C11  C11  C 0 1 Y N N 22.294 87.227  73.066 -3.251  1.052  -0.015 C11  HPM 11 
HPM C12  C12  C 0 1 Y N N 22.781 87.073  71.728 -2.382  2.127  0.219  C12  HPM 12 
HPM C13  C13  C 0 1 Y N N 22.881 88.197  70.870 -1.029  1.963  0.125  C13  HPM 13 
HPM C14  C14  C 0 1 Y N N 22.506 89.483  71.312 -0.504  0.711  -0.214 C14  HPM 14 
HPM C15  C15  C 0 1 Y N N 22.005 89.651  72.695 -1.376  -0.379 -0.458 C15  HPM 15 
HPM C16  C16  C 0 1 Y N N 21.911 88.516  73.537 -2.760  -0.189 -0.356 C16  HPM 16 
HPM N17  N17  N 0 1 Y N N 21.634 90.872  73.162 -0.847  -1.569 -0.781 N17  HPM 17 
HPM C18  C18  C 0 1 Y N N 21.733 91.911  72.347 0.454   -1.716 -0.868 C18  HPM 18 
HPM N19  N19  N 0 1 Y N N 22.169 91.877  71.088 1.307   -0.728 -0.649 N19  HPM 19 
HPM C20  C20  C 0 1 Y N N 22.560 90.693  70.539 0.889   0.488  -0.324 C20  HPM 20 
HPM N21  N21  N 0 1 N N N 23.025 90.704  69.148 1.790   1.509  -0.098 N21  HPM 21 
HPM C22  C22  C 0 1 Y N N 23.001 91.757  68.180 3.165   1.245  -0.106 C22  HPM 22 
HPM C23  C23  C 0 1 Y N N 24.061 91.923  67.246 4.077   2.220  -0.500 C23  HPM 23 
HPM N24  N24  N 0 1 Y N N 24.042 92.933  66.367 5.368   1.934  -0.495 N24  HPM 24 
HPM C25  C25  C 0 1 Y N N 22.992 93.783  66.394 5.796   0.738  -0.121 C25  HPM 25 
HPM N26  N26  N 0 1 Y N N 21.955 93.708  67.214 4.959   -0.214 0.260  N26  HPM 26 
HPM C27  C27  C 0 1 Y N N 21.936 92.724  68.097 3.654   0.001  0.286  C27  HPM 27 
HPM N28  N28  N 0 1 N N N 23.043 94.876  65.467 7.161   0.475  -0.129 N28  HPM 28 
HPM C29  C29  C 0 1 N N N 23.696 95.214  64.346 7.616   -0.736 0.248  C29  HPM 29 
HPM C30  C30  C 0 1 Y N N 23.352 96.585  63.786 9.068   -1.015 0.240  C30  HPM 30 
HPM C31  C31  C 0 1 Y N N 22.405 97.470  64.411 9.543   -2.269 0.630  C31  HPM 31 
HPM C32  C32  C 0 1 Y N N 22.122 98.742  63.860 10.898  -2.523 0.619  C32  HPM 32 
HPM C33  C33  C 0 1 Y N N 22.776 99.153  62.676 11.787  -1.538 0.224  C33  HPM 33 
HPM C34  C34  C 0 1 Y N N 23.710 98.303  62.042 11.323  -0.294 -0.163 C34  HPM 34 
HPM C35  C35  C 0 1 Y N N 23.998 97.035  62.589 9.969   -0.028 -0.163 C35  HPM 35 
HPM O36  O36  O 0 1 N N N 24.531 94.448  63.824 6.833   -1.598 0.595  O36  HPM 36 
HPM O37  O37  O 0 1 N N N 23.170 85.827  71.240 -2.892  3.343  0.549  O37  HPM 37 
HPM C38  C38  C 0 1 N N N 22.679 85.375  69.951 -1.779  4.222  0.730  C38  HPM 38 
HPM O39  O39  O 0 1 N N N 23.466 84.677  75.820 -7.187  1.026  -1.135 O39  HPM 39 
HPM H1C1 1H1C H 0 0 N N N 22.185 84.455  80.200 -9.103  -2.823 -1.423 H1C1 HPM 40 
HPM H1C2 2H1C H 0 0 N N N 20.505 84.526  79.967 -9.033  -3.110 0.331  H1C2 HPM 41 
HPM H2C1 1H2C H 0 0 N N N 21.025 82.630  81.579 -11.345 -3.374 -0.546 H2C1 HPM 42 
HPM H2C2 2H2C H 0 0 N N N 22.175 81.936  80.540 -11.304 -1.695 -1.137 H2C2 HPM 43 
HPM H3C1 1H3C H 0 0 N N N 19.078 81.928  80.179 -11.044 -2.604 1.767  H3C1 HPM 44 
HPM H3C2 2H3C H 0 0 N N N 20.097 80.569  80.288 -12.434 -1.757 1.042  H3C2 HPM 45 
HPM H4C1 1H4C H 0 0 N N N 19.268 81.035  77.858 -10.900 -0.210 2.296  H4C1 HPM 46 
HPM H4C2 2H4C H 0 0 N N N 20.949 80.802  77.956 -11.036 0.206  0.570  H4C2 HPM 47 
HPM H5C1 1H5C H 0 0 N N N 20.534 82.845  76.533 -8.800  -1.454 1.819  H5C1 HPM 48 
HPM H5C2 2H5C H 0 0 N N N 19.471 83.543  77.660 -8.670  0.255  1.341  H5C2 HPM 49 
HPM H7C1 1H7C H 0 0 N N N 22.699 85.516  78.093 -7.104  -1.638 -1.300 H7C1 HPM 50 
HPM H7C2 2H7C H 0 0 N N N 21.024 85.729  77.813 -7.043  -1.924 0.456  H7C2 HPM 51 
HPM H8   H8   H 0 1 N N N 21.495 84.099  75.648 -6.997  0.517  0.859  H8   HPM 52 
HPM H9C1 1H9C H 0 0 N N N 22.059 87.141  75.814 -4.934  -0.321 -1.227 H9C1 HPM 53 
HPM H9C2 2H9C H 0 0 N N N 20.608 86.420  75.350 -4.869  -0.767 0.494  H9C2 HPM 54 
HPM H13  H13  H 0 1 N N N 23.257 88.064  69.842 -0.368  2.797  0.312  H13  HPM 55 
HPM H16  H16  H 0 1 N N N 21.537 88.631  74.568 -3.436  -1.011 -0.539 H16  HPM 56 
HPM H18  H18  H 0 1 N N N 21.427 92.893  72.746 0.846   -2.688 -1.131 H18  HPM 57 
HPM H21  H21  H 0 1 N N N 23.427 89.826  68.821 1.471   2.410  0.066  H21  HPM 58 
HPM H23  H23  H 0 1 N N N 24.906 91.214  67.246 3.734   3.198  -0.807 H23  HPM 59 
HPM H27  H27  H 0 1 N N N 21.081 92.641  68.789 2.977   -0.780 0.598  H27  HPM 60 
HPM H28  H28  H 0 1 N N N 22.392 95.612  65.741 7.786   1.164  -0.406 H28  HPM 61 
HPM H31  H31  H 0 1 N N N 21.892 97.152  65.334 8.850   -3.037 0.939  H31  HPM 62 
HPM H32  H32  H 0 1 N N N 21.395 99.410  64.352 11.267  -3.492 0.921  H32  HPM 63 
HPM H33  H33  H 0 1 N N N 22.556 100.144 62.244 12.847  -1.742 0.219  H33  HPM 64 
HPM H34  H34  H 0 1 N N N 24.215 98.632  61.118 12.022  0.470  -0.471 H34  HPM 65 
HPM H35  H35  H 0 1 N N N 24.731 96.381  62.088 9.608   0.943  -0.466 H35  HPM 66 
HPM H381 1H38 H 0 0 N N N 22.990 84.378  69.561 -1.208  4.280  -0.196 H381 HPM 67 
HPM H382 2H38 H 0 0 N N N 22.926 86.148  69.187 -2.140  5.215  0.997  H382 HPM 68 
HPM H383 3H38 H 0 0 N N N 21.565 85.420  69.960 -1.141  3.840  1.527  H383 HPM 69 
HPM H39  H39  H 0 1 N N N 23.618 84.640  74.883 -6.930  0.644  -1.985 H39  HPM 70 
# 
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 
HPM C1  C2   SING N N 1  
HPM C1  N6   SING N N 2  
HPM C1  H1C1 SING N N 3  
HPM C1  H1C2 SING N N 4  
HPM C2  C3   SING N N 5  
HPM C2  H2C1 SING N N 6  
HPM C2  H2C2 SING N N 7  
HPM C3  C4   SING N N 8  
HPM C3  H3C1 SING N N 9  
HPM C3  H3C2 SING N N 10 
HPM C4  C5   SING N N 11 
HPM C4  H4C1 SING N N 12 
HPM C4  H4C2 SING N N 13 
HPM C5  N6   SING N N 14 
HPM C5  H5C1 SING N N 15 
HPM C5  H5C2 SING N N 16 
HPM N6  C7   SING N N 17 
HPM C7  C8   SING N N 18 
HPM C7  H7C1 SING N N 19 
HPM C7  H7C2 SING N N 20 
HPM C8  C9   SING N N 21 
HPM C8  O39  SING N N 22 
HPM C8  H8   SING N N 23 
HPM C9  O10  SING N N 24 
HPM C9  H9C1 SING N N 25 
HPM C9  H9C2 SING N N 26 
HPM O10 C11  SING N N 27 
HPM C11 C12  DOUB Y N 28 
HPM C11 C16  SING Y N 29 
HPM C12 C13  SING Y N 30 
HPM C12 O37  SING N N 31 
HPM C13 C14  DOUB Y N 32 
HPM C13 H13  SING N N 33 
HPM C14 C15  SING Y N 34 
HPM C14 C20  SING Y N 35 
HPM C15 C16  DOUB Y N 36 
HPM C15 N17  SING Y N 37 
HPM C16 H16  SING N N 38 
HPM N17 C18  DOUB Y N 39 
HPM C18 N19  SING Y N 40 
HPM C18 H18  SING N N 41 
HPM N19 C20  DOUB Y N 42 
HPM C20 N21  SING N N 43 
HPM N21 C22  SING N N 44 
HPM N21 H21  SING N N 45 
HPM C22 C23  DOUB Y N 46 
HPM C22 C27  SING Y N 47 
HPM C23 N24  SING Y N 48 
HPM C23 H23  SING N N 49 
HPM N24 C25  DOUB Y N 50 
HPM C25 N26  SING Y N 51 
HPM C25 N28  SING N N 52 
HPM N26 C27  DOUB Y N 53 
HPM C27 H27  SING N N 54 
HPM N28 C29  SING N N 55 
HPM N28 H28  SING N N 56 
HPM C29 C30  SING N N 57 
HPM C29 O36  DOUB N N 58 
HPM C30 C31  DOUB Y N 59 
HPM C30 C35  SING Y N 60 
HPM C31 C32  SING Y N 61 
HPM C31 H31  SING N N 62 
HPM C32 C33  DOUB Y N 63 
HPM C32 H32  SING N N 64 
HPM C33 C34  SING Y N 65 
HPM C33 H33  SING N N 66 
HPM C34 C35  DOUB Y N 67 
HPM C34 H34  SING N N 68 
HPM C35 H35  SING N N 69 
HPM O37 C38  SING N N 70 
HPM C38 H381 SING N N 71 
HPM C38 H382 SING N N 72 
HPM C38 H383 SING N N 73 
HPM O39 H39  SING N N 74 
# 
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 
HPM SMILES           ACDLabs              10.04 O=C(c1ccccc1)Nc2ncc(cn2)Nc5ncnc4cc(OCC(O)CN3CCCCC3)c(OC)cc45 
HPM InChI            InChI                1.02b 
InChI=1/C28H31N7O4/c1-38-24-12-22-23(13-25(24)39-17-21(36)16-35-10-6-3-7-11-35)31-18-32-26(22)33-20-14-29-28(30-15-20)34-27(37)19-8-4-2-5-9-19/h2,4-5,8-9,12-15,18,21,36H,3,6-7,10-11,16-17H2,1H3,(H,31,32,33)(H,29,30,34,37)/t21-/m0/s1/f/h33-34H 
HPM InChIKey         InChI                1.02b WHHFZOIADLFZRX-WSVFENDLDX 
HPM SMILES_CANONICAL CACTVS               3.341 COc1cc2c(Nc3cnc(NC(=O)c4ccccc4)nc3)ncnc2cc1OC[C@@H](O)CN5CCCCC5 
HPM SMILES           CACTVS               3.341 COc1cc2c(Nc3cnc(NC(=O)c4ccccc4)nc3)ncnc2cc1OC[CH](O)CN5CCCCC5 
HPM SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 COc1cc2c(cc1OC[C@H](CN3CCCCC3)O)ncnc2Nc4cnc(nc4)NC(=O)c5ccccc5 
HPM SMILES           "OpenEye OEToolkits" 1.5.0 COc1cc2c(cc1OCC(CN3CCCCC3)O)ncnc2Nc4cnc(nc4)NC(=O)c5ccccc5 
# 
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 
HPM "SYSTEMATIC NAME" ACDLabs              10.04 N-{5-[(7-{[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]oxy}-6-methoxyquinazolin-4-yl)amino]pyrimidin-2-yl}benzamide 
HPM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-[5-[[7-[(2S)-2-hydroxy-3-piperidin-1-yl-propoxy]-6-methoxy-quinazolin-4-yl]amino]pyrimidin-2-yl]benzamide   
# 
