data_KMN # _chem_comp.id KMN _chem_comp.name "2-[[4-(diethylamino)piperidin-1-yl]methyl]-6-ethynyl-4-(3-phenoxyprop-1-ynyl)phenol" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H32 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-07-03 _chem_comp.pdbx_modified_date 2015-09-25 _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 416.555 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KMN _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 5A7B _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 KMN C C C 0 1 N N N 125.550 103.486 -40.850 -0.941 -6.077 1.688 C KMN 1 KMN O O O 0 1 N N N 123.686 99.294 -48.826 5.050 0.769 -0.212 O KMN 2 KMN C01 C01 C 0 1 Y N N 124.616 102.786 -45.595 1.270 -2.097 0.024 C01 KMN 3 KMN C1 C1 C 0 1 Y N N 124.096 105.131 -45.195 -0.920 -2.022 -0.971 C1 KMN 4 KMN N1 N1 N 0 1 N N N 124.167 107.666 -45.006 -2.877 -0.583 -1.027 N1 KMN 5 KMN O1 O1 O 0 1 N N N 124.378 106.023 -42.993 -2.486 -3.750 -0.511 O1 KMN 6 KMN C02 C02 C 0 1 Y N N 124.978 102.616 -44.262 0.945 -3.289 0.668 C02 KMN 7 KMN C2 C2 C 0 1 N N N 123.610 106.451 -45.729 -1.928 -1.337 -1.857 C2 KMN 8 KMN N2 N2 N 0 1 N N N 125.707 111.683 -44.405 -5.365 2.310 0.769 N2 KMN 9 KMN C03 C03 C 0 1 N N N 123.204 108.816 -45.118 -4.007 -0.097 -1.829 C03 KMN 10 KMN C3 C3 C 0 1 Y N N 124.180 104.032 -46.063 0.331 -1.468 -0.796 C3 KMN 11 KMN C04 C04 C 0 1 N N N 124.710 101.677 -46.496 2.566 -1.515 0.207 C04 KMN 12 KMN C4 C4 C 0 1 Y N N 124.895 103.703 -43.387 -0.318 -3.848 0.490 C4 KMN 13 KMN C05 C05 C 0 1 N N N 124.812 100.769 -47.284 3.628 -1.038 0.358 C05 KMN 14 KMN C06 C06 C 0 1 N N N 124.941 99.655 -48.242 4.959 -0.439 0.546 C06 KMN 15 KMN C07 C07 C 0 1 Y N N 123.171 100.151 -49.758 6.224 1.451 -0.147 C07 KMN 16 KMN C7 C7 C 0 1 Y N N 124.460 104.944 -43.850 -1.253 -3.208 -0.334 C7 KMN 17 KMN C08 C08 C 0 1 Y N N 121.868 99.864 -50.162 6.381 2.632 -0.858 C08 KMN 18 KMN C8 C8 C 0 1 N N N 123.768 110.046 -44.423 -5.043 0.554 -0.911 C8 KMN 19 KMN C09 C09 C 0 1 Y N N 121.234 100.668 -51.110 7.575 3.323 -0.791 C09 KMN 20 KMN C10 C10 C 0 1 N N N 125.148 110.377 -44.985 -4.391 1.717 -0.158 C10 KMN 21 KMN C11 C11 C 0 1 N N N 124.592 112.637 -43.962 -4.772 3.431 1.509 C11 KMN 22 KMN C12 C12 C 0 1 N N N 124.054 113.415 -45.150 -5.669 3.790 2.696 C12 KMN 23 KMN C13 C13 C 0 1 N N N 126.733 111.503 -43.292 -6.579 2.733 0.057 C13 KMN 24 KMN C14 C14 C 0 1 N N N 127.342 112.844 -42.915 -6.201 3.706 -1.061 C14 KMN 25 KMN C15 C15 C 0 1 N N N 126.112 109.214 -44.741 -3.188 1.194 0.631 C15 KMN 26 KMN C16 C16 C 0 1 N N N 125.579 107.971 -45.441 -2.205 0.523 -0.332 C16 KMN 27 KMN C17 C17 C 0 1 Y N N 121.897 101.763 -51.657 8.613 2.839 -0.016 C17 KMN 28 KMN C18 C18 C 0 1 Y N N 123.200 102.056 -51.256 8.459 1.662 0.692 C18 KMN 29 KMN C19 C19 C 0 1 Y N N 123.835 101.246 -50.306 7.265 0.970 0.634 C19 KMN 30 KMN C20 C20 C 0 1 N N N 125.256 103.566 -42.009 -0.661 -5.073 1.148 C20 KMN 31 KMN H H H 0 1 N N N 125.810 103.415 -39.825 -1.192 -6.975 2.170 H KMN 32 KMN H061 H061 H 0 0 N N N 125.351 98.781 -47.715 5.723 -1.139 0.207 H061 KMN 33 KMN H062 H062 H 0 0 N N N 125.631 99.956 -49.044 5.112 -0.218 1.602 H062 KMN 34 KMN H02 H02 H 0 1 N N N 125.319 101.655 -43.907 1.669 -3.778 1.302 H02 KMN 35 KMN H3 H3 H 0 1 N N N 123.906 104.148 -47.101 0.585 -0.544 -1.294 H3 KMN 36 KMN H21C H21C H 0 0 N N N 123.897 106.520 -46.789 -1.413 -0.653 -2.532 H21C KMN 37 KMN H22C H22C H 0 0 N N N 122.513 106.473 -45.644 -2.467 -2.083 -2.439 H22C KMN 38 KMN H031 H031 H 0 0 N N N 123.034 109.045 -46.180 -3.651 0.636 -2.553 H031 KMN 39 KMN H032 H032 H 0 0 N N N 122.250 108.538 -44.646 -4.465 -0.935 -2.356 H032 KMN 40 KMN H161 H161 H 0 0 N N N 126.224 107.115 -45.194 -1.354 0.136 0.228 H161 KMN 41 KMN H162 H162 H 0 0 N N N 125.592 108.138 -46.528 -1.858 1.253 -1.063 H162 KMN 42 KMN H1 H1 H 0 1 N N N 124.651 105.758 -42.123 -2.543 -4.363 -1.256 H1 KMN 43 KMN H10 H10 H 0 1 N N N 125.047 110.508 -46.072 -4.060 2.473 -0.870 H10 KMN 44 KMN H111 H111 H 0 0 N N N 123.775 112.054 -43.511 -3.785 3.145 1.873 H111 KMN 45 KMN H112 H112 H 0 0 N N N 124.993 113.342 -43.219 -4.679 4.294 0.850 H112 KMN 46 KMN H131 H131 H 0 0 N N N 126.240 111.068 -42.410 -7.071 1.860 -0.371 H131 KMN 47 KMN H132 H132 H 0 0 N N N 127.529 110.827 -43.638 -7.256 3.226 0.755 H132 KMN 48 KMN H81C H81C H 0 0 N N N 123.093 110.899 -44.588 -5.875 0.928 -1.508 H81C KMN 49 KMN H82C H82C H 0 0 N N N 123.852 109.848 -43.344 -5.410 -0.182 -0.196 H82C KMN 50 KMN H08 H08 H 0 1 N N N 121.348 99.017 -49.740 5.571 3.011 -1.463 H08 KMN 51 KMN H19 H19 H 0 1 N N N 124.845 101.472 -49.997 7.143 0.053 1.191 H19 KMN 52 KMN H09 H09 H 0 1 N N N 120.225 100.440 -51.421 7.698 4.243 -1.344 H09 KMN 53 KMN H17 H17 H 0 1 N N N 121.404 102.384 -52.390 9.546 3.381 0.035 H17 KMN 54 KMN H151 H151 H 0 0 N N N 127.104 109.467 -45.144 -2.694 2.024 1.135 H151 KMN 55 KMN H152 H152 H 0 0 N N N 126.193 109.023 -43.661 -3.526 0.467 1.370 H152 KMN 56 KMN H121 H121 H 0 0 N N N 123.256 114.093 -44.814 -6.633 4.143 2.329 H121 KMN 57 KMN H122 H122 H 0 0 N N N 124.867 114.001 -45.603 -5.818 2.908 3.318 H122 KMN 58 KMN H123 H123 H 0 0 N N N 123.649 112.714 -45.895 -5.195 4.575 3.285 H123 KMN 59 KMN H141 H141 H 0 0 N N N 128.080 112.700 -42.112 -5.762 4.605 -0.628 H141 KMN 60 KMN H142 H142 H 0 0 N N N 127.838 113.281 -43.794 -5.479 3.233 -1.727 H142 KMN 61 KMN H143 H143 H 0 0 N N N 126.549 113.522 -42.567 -7.094 3.974 -1.627 H143 KMN 62 KMN H18 H18 H 0 1 N N N 123.718 102.905 -51.677 9.272 1.285 1.296 H18 KMN 63 # 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 KMN C C20 TRIP N N 1 KMN O C06 SING N N 2 KMN O C07 SING N N 3 KMN C01 C02 SING Y N 4 KMN C01 C3 DOUB Y N 5 KMN C01 C04 SING N N 6 KMN C1 C2 SING N N 7 KMN C1 C3 SING Y N 8 KMN C1 C7 DOUB Y N 9 KMN N1 C2 SING N N 10 KMN N1 C03 SING N N 11 KMN N1 C16 SING N N 12 KMN O1 C7 SING N N 13 KMN C02 C4 DOUB Y N 14 KMN N2 C10 SING N N 15 KMN N2 C11 SING N N 16 KMN N2 C13 SING N N 17 KMN C03 C8 SING N N 18 KMN C04 C05 TRIP N N 19 KMN C4 C7 SING Y N 20 KMN C4 C20 SING N N 21 KMN C05 C06 SING N N 22 KMN C07 C08 SING Y N 23 KMN C07 C19 DOUB Y N 24 KMN C08 C09 DOUB Y N 25 KMN C8 C10 SING N N 26 KMN C09 C17 SING Y N 27 KMN C10 C15 SING N N 28 KMN C11 C12 SING N N 29 KMN C13 C14 SING N N 30 KMN C15 C16 SING N N 31 KMN C17 C18 DOUB Y N 32 KMN C18 C19 SING Y N 33 KMN C H SING N N 34 KMN C06 H061 SING N N 35 KMN C06 H062 SING N N 36 KMN C02 H02 SING N N 37 KMN C3 H3 SING N N 38 KMN C2 H21C SING N N 39 KMN C2 H22C SING N N 40 KMN C03 H031 SING N N 41 KMN C03 H032 SING N N 42 KMN C16 H161 SING N N 43 KMN C16 H162 SING N N 44 KMN O1 H1 SING N N 45 KMN C10 H10 SING N N 46 KMN C11 H111 SING N N 47 KMN C11 H112 SING N N 48 KMN C13 H131 SING N N 49 KMN C13 H132 SING N N 50 KMN C8 H81C SING N N 51 KMN C8 H82C SING N N 52 KMN C08 H08 SING N N 53 KMN C19 H19 SING N N 54 KMN C09 H09 SING N N 55 KMN C17 H17 SING N N 56 KMN C15 H151 SING N N 57 KMN C15 H152 SING N N 58 KMN C12 H121 SING N N 59 KMN C12 H122 SING N N 60 KMN C12 H123 SING N N 61 KMN C14 H141 SING N N 62 KMN C14 H142 SING N N 63 KMN C14 H143 SING N N 64 KMN C18 H18 SING N N 65 # 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 KMN InChI InChI 1.03 "InChI=1S/C27H32N2O2/c1-4-23-19-22(11-10-18-31-26-12-8-7-9-13-26)20-24(27(23)30)21-28-16-14-25(15-17-28)29(5-2)6-3/h1,7-9,12-13,19-20,25,30H,5-6,14-18,21H2,2-3H3" KMN InChIKey InChI 1.03 WYIKILSZEONLKD-UHFFFAOYSA-N KMN SMILES_CANONICAL CACTVS 3.385 "CCN(CC)C1CCN(CC1)Cc2cc(cc(C#C)c2O)C#CCOc3ccccc3" KMN SMILES CACTVS 3.385 "CCN(CC)C1CCN(CC1)Cc2cc(cc(C#C)c2O)C#CCOc3ccccc3" KMN SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCN(CC)C1CCN(CC1)Cc2cc(cc(c2O)C#C)C#CCOc3ccccc3" KMN SMILES "OpenEye OEToolkits" 1.7.6 "CCN(CC)C1CCN(CC1)Cc2cc(cc(c2O)C#C)C#CCOc3ccccc3" # 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 KMN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-[[4-(diethylamino)piperidin-1-yl]methyl]-6-ethynyl-4-(3-phenoxyprop-1-ynyl)phenol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site KMN "Create component" 2015-07-03 EBI KMN "Initial release" 2015-09-30 RCSB #