data_5T0 # _chem_comp.id 5T0 _chem_comp.name "3-[1-[4-(methylaminomethyl)phenyl]piperidin-4-yl]-1-pyrrolidin-1-yl-propan-1-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H31 N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-11-25 _chem_comp.pdbx_modified_date 2016-01-29 _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 329.480 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5T0 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 5EYR _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 5T0 C14 C1 C 0 1 Y N N 3.911 28.534 4.246 4.877 1.242 0.660 C14 5T0 1 5T0 C13 C2 C 0 1 Y N N 5.279 28.382 4.000 3.557 0.898 0.878 C13 5T0 2 5T0 C15 C3 C 0 1 Y N N 3.113 27.401 4.434 5.626 0.556 -0.278 C15 5T0 3 5T0 C17 C4 C 0 1 Y N N 5.061 25.988 4.143 3.741 -0.832 -0.781 C17 5T0 4 5T0 C16 C5 C 0 1 Y N N 3.690 26.125 4.387 5.058 -0.479 -0.998 C16 5T0 5 5T0 C8 C6 C 0 1 N N N 9.108 26.048 2.328 -0.169 -2.052 -0.133 C8 5T0 6 5T0 C10 C7 C 0 1 N N N 8.212 27.821 4.509 0.764 0.671 0.190 C10 5T0 7 5T0 C9 C8 C 0 1 N N N 7.726 25.827 2.942 1.247 -1.601 -0.499 C9 5T0 8 5T0 N1 N1 N 0 1 N N N 7.270 26.965 3.762 1.648 -0.487 0.370 N1 5T0 9 5T0 C12 C9 C 0 1 Y N N 5.874 27.118 3.945 2.982 -0.137 0.153 C12 5T0 10 5T0 C11 C10 C 0 1 N N N 9.436 28.142 3.650 -0.667 0.288 0.576 C11 5T0 11 5T0 C1 C11 C 0 1 N N N 16.359 29.745 2.815 -7.304 2.186 -0.487 C1 5T0 12 5T0 C2 C12 C 0 1 N N N 16.608 29.907 1.324 -8.190 0.912 -0.452 C2 5T0 13 5T0 C3 C13 C 0 1 N N N 15.537 29.102 0.617 -7.351 -0.026 0.451 C3 5T0 14 5T0 C4 C14 C 0 1 N N N 13.460 28.016 1.394 -4.912 -0.589 0.249 C4 5T0 15 5T0 C5 C15 C 0 1 N N N 12.468 27.805 2.527 -3.526 -0.168 -0.167 C5 5T0 16 5T0 C6 C16 C 0 1 N N N 11.160 27.176 2.054 -2.540 -1.303 0.120 C6 5T0 17 5T0 C7 C17 C 0 1 N N N 10.116 26.867 3.124 -1.133 -0.876 -0.303 C7 5T0 18 5T0 O O1 O 0 1 N N N 13.205 27.627 0.243 -5.093 -1.689 0.728 O 5T0 19 5T0 N N2 N 0 1 N N N 14.602 28.679 1.668 -5.949 0.256 0.089 N 5T0 20 5T0 C C18 C 0 1 N N N 15.014 29.071 3.019 -5.872 1.611 -0.476 C 5T0 21 5T0 C18 C19 C 0 1 N N N 1.627 27.560 4.665 7.064 0.938 -0.518 C18 5T0 22 5T0 N2 N3 N 0 1 N N N 1.317 27.486 6.078 7.932 0.164 0.380 N2 5T0 23 5T0 C19 C20 C 0 1 N N N 0.922 26.220 6.675 9.345 0.511 0.174 C19 5T0 24 5T0 H1 H1 H 0 1 N N N 3.473 29.520 4.291 5.324 2.050 1.221 H1 5T0 25 5T0 H2 H2 H 0 1 N N N 5.889 29.260 3.849 2.973 1.434 1.612 H2 5T0 26 5T0 H3 H3 H 0 1 N N N 5.500 25.002 4.106 3.298 -1.640 -1.344 H3 5T0 27 5T0 H4 H4 H 0 1 N N N 3.077 25.249 4.539 5.648 -1.018 -1.724 H4 5T0 28 5T0 H5 H5 H 0 1 N N N 9.553 25.057 2.156 -0.471 -2.869 -0.788 H5 5T0 29 5T0 H6 H6 H 0 1 N N N 8.961 26.556 1.363 -0.186 -2.391 0.903 H6 5T0 30 5T0 H7 H7 H 0 1 N N N 8.536 27.295 5.419 1.104 1.490 0.823 H7 5T0 31 5T0 H8 H8 H 0 1 N N N 7.708 28.758 4.787 0.786 0.986 -0.854 H8 5T0 32 5T0 H9 H9 H 0 1 N N N 7.002 25.669 2.129 1.939 -2.433 -0.365 H9 5T0 33 5T0 H10 H10 H 0 1 N N N 7.764 24.930 3.578 1.268 -1.276 -1.539 H10 5T0 34 5T0 H11 H11 H 0 1 N N N 10.159 28.706 4.257 -0.692 -0.013 1.623 H11 5T0 35 5T0 H12 H12 H 0 1 N N N 9.119 28.755 2.794 -1.325 1.144 0.428 H12 5T0 36 5T0 H13 H13 H 0 1 N N N 17.153 29.125 3.257 -7.484 2.756 -1.399 H13 5T0 37 5T0 H14 H14 H 0 1 N N N 17.606 29.525 1.062 -9.160 1.123 -0.002 H14 5T0 38 5T0 H15 H15 H 0 1 N N N 15.020 29.723 -0.130 -7.524 0.205 1.502 H15 5T0 39 5T0 H16 H16 H 0 1 N N N 12.926 27.143 3.277 -3.520 0.058 -1.233 H16 5T0 40 5T0 H17 H17 H 0 1 N N N 12.244 28.780 2.985 -3.232 0.719 0.394 H17 5T0 41 5T0 H18 H18 H 0 1 N N N 10.701 27.867 1.332 -2.547 -1.529 1.186 H18 5T0 42 5T0 H19 H19 H 0 1 N N N 11.409 26.231 1.550 -2.835 -2.190 -0.441 H19 5T0 43 5T0 H20 H20 H 0 1 N N N 10.549 26.280 3.947 -1.146 -0.562 -1.347 H20 5T0 44 5T0 H21 H21 H 0 1 N N N 14.289 29.771 3.461 -5.482 1.566 -1.493 H21 5T0 45 5T0 H22 H22 H 0 1 N N N 1.304 28.536 4.275 7.329 0.724 -1.553 H22 5T0 46 5T0 H23 H23 H 0 1 N N N 1.092 26.758 4.136 7.195 2.002 -0.322 H23 5T0 47 5T0 H24 H24 H 0 1 N N N 2.133 27.793 6.568 7.665 0.296 1.344 H24 5T0 48 5T0 H26 H26 H 0 1 N N N 0.729 26.364 7.748 9.491 1.573 0.375 H26 5T0 49 5T0 H27 H27 H 0 1 N N N 0.008 25.853 6.185 9.965 -0.076 0.851 H27 5T0 50 5T0 H28 H28 H 0 1 N N N 1.730 25.485 6.543 9.626 0.294 -0.857 H28 5T0 51 5T0 H29 H29 H 0 1 N N N 16.354 30.733 3.298 -7.478 2.804 0.394 H29 5T0 52 5T0 H30 H30 H 0 1 N N N 16.536 30.967 1.040 -8.308 0.491 -1.451 H30 5T0 53 5T0 H31 H31 H 0 1 N N N 15.980 28.225 0.122 -7.594 -1.068 0.245 H31 5T0 54 5T0 H32 H32 H 0 1 N N N 15.114 28.189 3.668 -5.227 2.234 0.143 H32 5T0 55 # 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 5T0 O C4 DOUB N N 1 5T0 C3 C2 SING N N 2 5T0 C3 N SING N N 3 5T0 C2 C1 SING N N 4 5T0 C4 N SING N N 5 5T0 C4 C5 SING N N 6 5T0 N C SING N N 7 5T0 C6 C5 SING N N 8 5T0 C6 C7 SING N N 9 5T0 C8 C9 SING N N 10 5T0 C8 C7 SING N N 11 5T0 C1 C SING N N 12 5T0 C9 N1 SING N N 13 5T0 C7 C11 SING N N 14 5T0 C11 C10 SING N N 15 5T0 N1 C12 SING N N 16 5T0 N1 C10 SING N N 17 5T0 C12 C13 DOUB Y N 18 5T0 C12 C17 SING Y N 19 5T0 C13 C14 SING Y N 20 5T0 C17 C16 DOUB Y N 21 5T0 C14 C15 DOUB Y N 22 5T0 C16 C15 SING Y N 23 5T0 C15 C18 SING N N 24 5T0 C18 N2 SING N N 25 5T0 N2 C19 SING N N 26 5T0 C14 H1 SING N N 27 5T0 C13 H2 SING N N 28 5T0 C17 H3 SING N N 29 5T0 C16 H4 SING N N 30 5T0 C8 H5 SING N N 31 5T0 C8 H6 SING N N 32 5T0 C10 H7 SING N N 33 5T0 C10 H8 SING N N 34 5T0 C9 H9 SING N N 35 5T0 C9 H10 SING N N 36 5T0 C11 H11 SING N N 37 5T0 C11 H12 SING N N 38 5T0 C1 H13 SING N N 39 5T0 C2 H14 SING N N 40 5T0 C3 H15 SING N N 41 5T0 C5 H16 SING N N 42 5T0 C5 H17 SING N N 43 5T0 C6 H18 SING N N 44 5T0 C6 H19 SING N N 45 5T0 C7 H20 SING N N 46 5T0 C H21 SING N N 47 5T0 C18 H22 SING N N 48 5T0 C18 H23 SING N N 49 5T0 N2 H24 SING N N 50 5T0 C19 H26 SING N N 51 5T0 C19 H27 SING N N 52 5T0 C19 H28 SING N N 53 5T0 C1 H29 SING N N 54 5T0 C2 H30 SING N N 55 5T0 C3 H31 SING N N 56 5T0 C H32 SING N N 57 # 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 5T0 InChI InChI 1.03 "InChI=1S/C20H31N3O/c1-21-16-18-4-7-19(8-5-18)22-14-10-17(11-15-22)6-9-20(24)23-12-2-3-13-23/h4-5,7-8,17,21H,2-3,6,9-16H2,1H3" 5T0 InChIKey InChI 1.03 VOLHWJLFFDGPRY-UHFFFAOYSA-N 5T0 SMILES_CANONICAL CACTVS 3.385 "CNCc1ccc(cc1)N2CCC(CC2)CCC(=O)N3CCCC3" 5T0 SMILES CACTVS 3.385 "CNCc1ccc(cc1)N2CCC(CC2)CCC(=O)N3CCCC3" 5T0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CNCc1ccc(cc1)N2CCC(CC2)CCC(=O)N3CCCC3" 5T0 SMILES "OpenEye OEToolkits" 2.0.4 "CNCc1ccc(cc1)N2CCC(CC2)CCC(=O)N3CCCC3" # 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 5T0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "3-[1-[4-(methylaminomethyl)phenyl]piperidin-4-yl]-1-pyrrolidin-1-yl-propan-1-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5T0 "Create component" 2015-11-25 RCSB 5T0 "Other modification" 2015-11-28 EBI 5T0 "Initial release" 2016-02-03 RCSB #