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 2020-06-17 _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 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" PM2 InChI InChI 1.03 "InChI=1S/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 1.03 CCLHROFBSWWOQO-UHFFFAOYSA-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 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" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site PM2 "Create component" 2005-03-09 EBI PM2 "Modify descriptor" 2011-06-04 RCSB PM2 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id PM2 _pdbx_chem_comp_synonyms.name "[4-(3-AMINOMETHYL-PHENYL)-PIPERIDIN-1-YL]-(5-PHENETHYL- PYRIDIN-3-YL)-METHANONE" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##