data_PM2
# 
_chem_comp.id                                    PM2 
_chem_comp.name                                  1-[3-(1-{[5-(2-PHENYLETHYL)PYRIDIN-3-YL]CARBONYL}PIPERIDIN-4-YL)PHENYL]METHANAMINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C26 H29 N3 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "[4-(3-AMINOMETHYL-PHENYL)-PIPERIDIN-1-YL]-(5-PHENETHYL- PYRIDIN-3-YL)-METHANONE" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-03-09 
_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                        399.528 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PM2 
_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        2BM2 
_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 
PM2 C1   C1   C 0 1 Y N N 28.218 113.204 95.173  0.292  0.049  4.459  C1   PM2 1  
PM2 C2   C2   C 0 1 Y N N 28.210 113.879 96.447  1.412  0.450  5.162  C2   PM2 2  
PM2 C3   C3   C 0 1 Y N N 26.978 113.110 94.425  -0.517 -0.952 4.962  C3   PM2 3  
PM2 C4   C4   C 0 1 Y N N 27.025 114.453 96.988  1.728  -0.155 6.363  C4   PM2 4  
PM2 C5   C5   C 0 1 Y N N 25.774 113.681 94.956  -0.203 -1.554 6.166  C5   PM2 5  
PM2 C6   C6   C 0 1 Y N N 25.782 114.354 96.232  0.918  -1.156 6.867  C6   PM2 6  
PM2 C7   C7   C 0 1 N N N 27.090 115.142 98.321  2.952  0.279  7.128  C7   PM2 7  
PM2 N8   N8   N 0 1 N N N 27.097 114.178 99.453  4.105  -0.527 6.706  N8   PM2 8  
PM2 C9   C9   C 0 1 N N N 30.389 113.567 93.770  -0.064 -0.349 2.037  C9   PM2 9  
PM2 C10  C10  C 0 1 N N N 31.671 112.814 93.258  -0.377 0.326  0.699  C10  PM2 10 
PM2 C11  C11  C 0 1 N N N 33.724 112.804 94.895  -2.647 0.881  -0.030 C11  PM2 11 
PM2 O12  O12  O 0 1 N N N 34.181 112.454 95.977  -3.719 1.422  0.157  O12  PM2 12 
PM2 C13  C13  C 0 1 N N N 29.493 112.591 94.618  -0.048 0.705  3.146  C13  PM2 13 
PM2 N14  N14  N 0 1 N N N 32.462 112.353 94.433  -1.631 1.081  0.832  N14  PM2 14 
PM2 C15  C15  C 0 1 N N N 31.647 111.377 95.229  -1.756 2.057  1.922  C15  PM2 15 
PM2 C16  C16  C 0 1 N N N 30.370 111.971 95.779  -1.427 1.361  3.247  C16  PM2 16 
PM2 C17  C17  C 0 1 Y N N 34.629 113.720 94.100  -2.458 0.002  -1.204 C17  PM2 17 
PM2 C18  C18  C 0 1 Y N N 35.322 114.814 94.731  -1.265 0.037  -1.934 C18  PM2 18 
PM2 C19  C19  C 0 1 Y N N 34.851 113.536 92.700  -3.469 -0.871 -1.606 C19  PM2 19 
PM2 C20  C20  C 0 1 Y N N 36.197 115.672 93.949  -1.137 -0.808 -3.022 C20  PM2 20 
PM2 N21  N21  N 0 1 Y N N 35.664 114.338 91.958  -3.301 -1.653 -2.651 N21  PM2 21 
PM2 C22  C22  C 0 1 N N N 36.950 116.839 94.596  0.129  -0.812 -3.838 C22  PM2 22 
PM2 C23  C23  C 0 1 Y N N 36.315 115.368 92.558  -2.185 -1.646 -3.356 C23  PM2 23 
PM2 C24  C24  C 0 1 N N N 38.474 116.692 94.741  0.011  0.211  -4.969 C24  PM2 24 
PM2 C25  C25  C 0 1 Y N N 38.990 115.527 95.573  1.278  0.207  -5.785 C25  PM2 25 
PM2 C26  C26  C 0 1 Y N N 39.073 115.595 96.992  1.396  -0.636 -6.874 C26  PM2 26 
PM2 C27  C27  C 0 1 Y N N 39.419 114.293 94.910  2.319  1.051  -5.449 C27  PM2 27 
PM2 C28  C28  C 0 1 Y N N 39.572 114.464 97.765  2.558  -0.640 -7.622 C28  PM2 28 
PM2 C29  C29  C 0 1 Y N N 39.916 113.173 95.663  3.483  1.044  -6.195 C29  PM2 29 
PM2 C30  C30  C 0 1 Y N N 39.996 113.257 97.110  3.601  0.200  -7.283 C30  PM2 30 
PM2 H2   H2   H 0 1 N N N 29.150 113.953 97.019  2.045  1.233  4.769  H2   PM2 31 
PM2 H3   H3   H 0 1 N N N 26.961 112.599 93.448  -1.393 -1.264 4.414  H3   PM2 32 
PM2 H5   H5   H 0 1 N N N 24.834 113.605 94.384  -0.836 -2.337 6.559  H5   PM2 33 
PM2 H6   H6   H 0 1 N N N 24.853 114.791 96.634  1.163  -1.626 7.808  H6   PM2 34 
PM2 H7C1 1H7C H 0 0 N N N 26.267 115.886 98.430  2.783  0.139  8.195  H7C1 PM2 35 
PM2 H7C2 2H7C H 0 0 N N N 27.963 115.834 98.375  3.152  1.331  6.926  H7C2 PM2 36 
PM2 H8N1 1H8N H 0 0 N N N 26.481 114.320 100.254 4.897  -0.203 7.240  H8N1 PM2 37 
PM2 H8N2 2H8N H 0 0 N N N 27.897 114.132 100.084 3.921  -1.473 7.004  H8N2 PM2 38 
PM2 H9C1 1H9C H 0 0 N N N 30.646 114.494 94.334  0.911  -0.832 1.981  H9C1 PM2 39 
PM2 H9C2 2H9C H 0 0 N N N 29.819 114.037 92.935  -0.828 -1.095 2.256  H9C2 PM2 40 
PM2 H101 1H10 H 0 0 N N N 32.276 113.434 92.555  0.432  1.007  0.435  H101 PM2 41 
PM2 H102 2H10 H 0 0 N N N 31.424 111.981 92.559  -0.487 -0.431 -0.076 H102 PM2 42 
PM2 H13  H13  H 0 1 N N N 29.192 111.753 93.948  0.698  1.464  2.915  H13  PM2 43 
PM2 H151 1H15 H 0 0 N N N 32.257 110.925 96.046  -1.058 2.879  1.759  H151 PM2 44 
PM2 H152 2H15 H 0 0 N N N 31.432 110.461 94.631  -2.775 2.441  1.954  H152 PM2 45 
PM2 H161 1H16 H 0 0 N N N 29.794 111.228 96.379  -2.179 0.599  3.454  H161 PM2 46 
PM2 H162 2H16 H 0 0 N N N 30.574 112.715 96.584  -1.422 2.096  4.052  H162 PM2 47 
PM2 H18  H18  H 0 1 N N N 35.188 115.001 95.810  -0.462 0.702  -1.652 H18  PM2 48 
PM2 H19  H19  H 0 1 N N N 34.337 112.701 92.194  -4.397 -0.906 -1.054 H19  PM2 49 
PM2 H221 1H22 H 0 0 N N N 36.502 117.064 95.592  0.974  -0.552 -3.200 H221 PM2 50 
PM2 H222 2H22 H 0 0 N N N 36.718 117.781 94.047  0.286  -1.804 -4.262 H222 PM2 51 
PM2 H23  H23  H 0 1 N N N 36.970 116.004 91.938  -2.089 -2.304 -4.206 H23  PM2 52 
PM2 H241 1H24 H 0 0 N N N 38.901 117.644 95.134  -0.833 -0.048 -5.608 H241 PM2 53 
PM2 H242 2H24 H 0 0 N N N 38.939 116.657 93.728  -0.145 1.203  -4.546 H242 PM2 54 
PM2 H26  H26  H 0 1 N N N 38.756 116.514 97.513  0.580  -1.293 -7.139 H26  PM2 55 
PM2 H27  H27  H 0 1 N N N 39.360 114.221 93.811  2.227  1.711  -4.599 H27  PM2 56 
PM2 H28  H28  H 0 1 N N N 39.625 114.535 98.864  2.650  -1.300 -8.472 H28  PM2 57 
PM2 H29  H29  H 0 1 N N N 40.235 112.254 95.143  4.298  1.701  -5.930 H29  PM2 58 
PM2 H30  H30  H 0 1 N N N 40.377 112.406 97.699  4.510  0.196  -7.868 H30  PM2 59 
# 
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 
PM2 C1  C2   DOUB Y N 1  
PM2 C1  C3   SING Y N 2  
PM2 C1  C13  SING N N 3  
PM2 C2  C4   SING Y N 4  
PM2 C2  H2   SING N N 5  
PM2 C3  C5   DOUB Y N 6  
PM2 C3  H3   SING N N 7  
PM2 C4  C6   DOUB Y N 8  
PM2 C4  C7   SING N N 9  
PM2 C5  C6   SING Y N 10 
PM2 C5  H5   SING N N 11 
PM2 C6  H6   SING N N 12 
PM2 C7  N8   SING N N 13 
PM2 C7  H7C1 SING N N 14 
PM2 C7  H7C2 SING N N 15 
PM2 N8  H8N1 SING N N 16 
PM2 N8  H8N2 SING N N 17 
PM2 C9  C10  SING N N 18 
PM2 C9  C13  SING N N 19 
PM2 C9  H9C1 SING N N 20 
PM2 C9  H9C2 SING N N 21 
PM2 C10 N14  SING N N 22 
PM2 C10 H101 SING N N 23 
PM2 C10 H102 SING N N 24 
PM2 C11 O12  DOUB N N 25 
PM2 C11 N14  SING N N 26 
PM2 C11 C17  SING N N 27 
PM2 C13 C16  SING N N 28 
PM2 C13 H13  SING N N 29 
PM2 N14 C15  SING N N 30 
PM2 C15 C16  SING N N 31 
PM2 C15 H151 SING N N 32 
PM2 C15 H152 SING N N 33 
PM2 C16 H161 SING N N 34 
PM2 C16 H162 SING N N 35 
PM2 C17 C18  DOUB Y N 36 
PM2 C17 C19  SING Y N 37 
PM2 C18 C20  SING Y N 38 
PM2 C18 H18  SING N N 39 
PM2 C19 N21  DOUB Y N 40 
PM2 C19 H19  SING N N 41 
PM2 C20 C22  SING N N 42 
PM2 C20 C23  DOUB Y N 43 
PM2 N21 C23  SING Y N 44 
PM2 C22 C24  SING N N 45 
PM2 C22 H221 SING N N 46 
PM2 C22 H222 SING N N 47 
PM2 C23 H23  SING N N 48 
PM2 C24 C25  SING N N 49 
PM2 C24 H241 SING N N 50 
PM2 C24 H242 SING N N 51 
PM2 C25 C26  DOUB Y N 52 
PM2 C25 C27  SING Y N 53 
PM2 C26 C28  SING Y N 54 
PM2 C26 H26  SING N N 55 
PM2 C27 C29  DOUB Y N 56 
PM2 C27 H27  SING N N 57 
PM2 C28 C30  DOUB Y N 58 
PM2 C28 H28  SING N N 59 
PM2 C29 C30  SING Y N 60 
PM2 C29 H29  SING N N 61 
PM2 C30 H30  SING N N 62 
# 
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 
PM2 SMILES           ACDLabs              10.04 O=C(c1cc(cnc1)CCc2ccccc2)N4CCC(c3cccc(c3)CN)CC4                                                                                                   
PM2 InChI            InChI                1.02b InChI=1/C26H29N3O/c27-17-21-7-4-8-24(15-21)23-11-13-29(14-12-23)26(30)25-16-22(18-28-19-25)10-9-20-5-2-1-3-6-20/h1-8,15-16,18-19,23H,9-14,17,27H2 
PM2 InChIKey         InChI                1.02b CCLHROFBSWWOQO-UHFFFAOYAI                                                                                                                         
PM2 SMILES_CANONICAL CACTVS               3.341 NCc1cccc(c1)C2CCN(CC2)C(=O)c3cncc(CCc4ccccc4)c3                                                                                                   
PM2 SMILES           CACTVS               3.341 NCc1cccc(c1)C2CCN(CC2)C(=O)c3cncc(CCc4ccccc4)c3                                                                                                   
PM2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)CCc2cc(cnc2)C(=O)N3CCC(CC3)c4cccc(c4)CN                                                                                                 
PM2 SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)CCc2cc(cnc2)C(=O)N3CCC(CC3)c4cccc(c4)CN                                                                                                 
# 
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 
PM2 "SYSTEMATIC NAME" ACDLabs              10.04 1-[3-(1-{[5-(2-phenylethyl)pyridin-3-yl]carbonyl}piperidin-4-yl)phenyl]methanamine 
PM2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(5-phenethylpyridin-3-yl)methanone       
# 
