data_P51 # _chem_comp.id P51 _chem_comp.name "2-{[4-(diethylamino)piperidin-1-yl]methyl}-6-iodo-4-(3-phenoxyprop-1-yn-1-yl)phenol" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H31 I N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-01-30 _chem_comp.pdbx_modified_date 2014-09-05 _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 518.430 _chem_comp.one_letter_code ? _chem_comp.three_letter_code P51 _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 4AGP _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 P51 C01 C01 C 0 1 Y N N 124.999 102.598 -45.254 -1.328 1.078 -0.382 C01 P51 1 P51 C04 C04 C 0 1 N N N 125.099 101.501 -46.174 -2.674 0.666 -0.117 C04 P51 2 P51 C05 C05 C 0 1 N N N 125.176 100.604 -46.969 -3.777 0.329 0.101 C05 P51 3 P51 C06 C06 C 0 1 N N N 125.340 99.495 -47.925 -5.160 -0.095 0.374 C06 P51 4 P51 O O O 0 1 N N N 124.091 99.157 -48.533 -5.392 -1.374 -0.219 O P51 5 P51 C07 C07 C 0 1 Y N N 123.590 99.995 -49.490 -6.630 -1.912 -0.059 C07 P51 6 P51 C1 C1 C 0 1 Y N N 124.499 104.940 -44.840 0.819 0.653 -1.372 C1 P51 7 P51 N1 N1 N 0 1 N N N 124.619 107.442 -44.649 2.626 -0.967 -1.249 N1 P51 8 P51 O1 O1 O 0 1 N N N 124.719 105.859 -42.625 2.552 2.265 -1.149 O1 P51 9 P51 C02 C02 C 0 1 Y N N 125.324 102.408 -43.909 -0.863 2.303 0.099 C02 P51 10 P51 C2 C2 C 0 1 N N N 124.042 106.271 -45.372 1.739 -0.238 -2.165 C2 P51 11 P51 N2 N2 N 0 1 N N N 126.288 111.130 -43.348 4.856 -3.831 0.898 N2 P51 12 P51 C03 C03 C 0 1 N N N 123.680 108.616 -44.661 3.690 -1.661 -1.986 C03 P51 13 P51 C3 C3 C 0 1 Y N N 124.592 103.861 -45.728 -0.476 0.253 -1.118 C3 P51 14 P51 C4 C4 C 0 1 Y N N 125.220 103.510 -43.043 0.433 2.696 -0.159 C4 P51 15 P51 C7 C7 C 0 1 Y N N 124.812 104.791 -43.466 1.276 1.874 -0.897 C7 P51 16 P51 C8 C8 C 0 1 N N N 124.264 109.695 -43.766 4.674 -2.286 -0.996 C8 P51 17 P51 C10 C10 C 0 1 N N N 125.626 110.119 -44.302 3.927 -3.271 -0.093 C10 P51 18 P51 C11 C11 C 0 1 N N N 127.496 111.807 -44.018 4.170 -4.783 1.783 C11 P51 19 P51 C12 C12 C 0 1 N N N 127.159 112.112 -45.466 5.050 -5.070 3.001 C12 P51 20 P51 C13 C13 C 0 1 N N N 125.356 112.175 -42.750 6.010 -4.460 0.242 C13 P51 21 P51 C14 C14 C 0 1 N N N 126.105 113.212 -41.928 5.520 -5.529 -0.737 C14 P51 22 P51 C15 C15 C 0 1 N N N 126.581 108.918 -44.371 2.794 -2.534 0.627 C15 P51 23 P51 C16 C16 C 0 1 N N N 125.951 107.824 -45.211 1.864 -1.901 -0.411 C16 P51 24 P51 I2 I2 I 0 1 N N N 125.677 103.277 -40.980 1.132 4.535 0.561 I2 P51 25 P51 C08 C08 C 0 1 Y N N 122.299 99.671 -49.919 -6.925 -3.151 -0.609 C08 P51 26 P51 C09 C09 C 0 1 Y N N 121.663 100.442 -50.893 -8.184 -3.697 -0.445 C09 P51 27 P51 C17 C17 C 0 1 Y N N 122.320 101.540 -51.444 -9.149 -3.008 0.266 C17 P51 28 P51 C18 C18 C 0 1 Y N N 123.610 101.863 -51.026 -8.858 -1.773 0.814 C18 P51 29 P51 C C C 0 1 Y N N 124.249 101.087 -50.050 -7.599 -1.226 0.659 C P51 30 P51 H02 H02 H 0 1 N N N 125.646 101.443 -43.545 -1.518 2.943 0.672 H02 P51 31 P51 H3 H3 H 0 1 N N N 124.353 103.996 -46.772 -0.831 -0.698 -1.487 H3 P51 32 P51 H061 H061 H 0 0 N N N 126.052 99.796 -48.708 -5.314 -0.160 1.451 H061 P51 33 P51 H062 H062 H 0 0 N N N 125.731 98.615 -47.393 -5.853 0.633 -0.049 H062 P51 34 P51 H08 H08 H 0 1 N N N 121.791 98.818 -49.494 -6.171 -3.689 -1.164 H08 P51 35 P51 H H H 0 1 N N N 125.251 101.335 -49.732 -7.370 -0.263 1.091 H P51 36 P51 H21C H21C H 0 0 N N N 124.334 106.340 -46.430 1.148 -0.950 -2.742 H21C P51 37 P51 H22C H22C H 0 0 N N N 122.946 106.319 -45.290 2.338 0.370 -2.843 H22C P51 38 P51 H031 H031 H 0 0 N N N 123.575 108.999 -45.687 3.251 -2.444 -2.605 H031 P51 39 P51 H032 H032 H 0 0 N N N 122.694 108.309 -44.281 4.216 -0.948 -2.621 H032 P51 40 P51 H161 H161 H 0 0 N N N 126.610 106.943 -45.214 1.064 -1.363 0.098 H161 P51 41 P51 H162 H162 H 0 0 N N N 125.820 108.187 -46.241 1.434 -2.683 -1.037 H162 P51 42 P51 H1 H1 H 0 1 N N N 124.961 105.592 -41.746 2.655 2.768 -1.969 H1 P51 43 P51 H10 H10 H 0 1 N N N 125.515 110.566 -45.301 3.511 -4.077 -0.698 H10 P51 44 P51 H111 H111 H 0 0 N N N 127.732 112.743 -43.490 3.223 -4.356 2.112 H111 P51 45 P51 H112 H112 H 0 0 N N N 128.365 111.133 -43.977 3.983 -5.711 1.243 H112 P51 46 P51 H131 H131 H 0 0 N N N 124.827 112.686 -43.567 6.576 -3.703 -0.301 H131 P51 47 P51 H132 H132 H 0 0 N N N 124.626 111.669 -42.101 6.649 -4.922 0.994 H132 P51 48 P51 H81C H81C H 0 0 N N N 123.589 110.564 -43.751 5.455 -2.814 -1.543 H81C P51 49 P51 H82C H82C H 0 0 N N N 124.378 109.302 -42.745 5.124 -1.502 -0.386 H82C P51 50 P51 H151 H151 H 0 0 N N N 127.532 109.230 -44.828 2.232 -3.239 1.238 H151 P51 51 P51 H152 H152 H 0 0 N N N 126.769 108.539 -43.356 3.214 -1.754 1.262 H152 P51 52 P51 H121 H121 H 0 0 N N N 128.020 112.596 -45.949 5.968 -5.561 2.679 H121 P51 53 P51 H122 H122 H 0 0 N N N 126.922 111.176 -45.992 5.295 -4.133 3.502 H122 P51 54 P51 H123 H123 H 0 0 N N N 126.290 112.785 -45.506 4.513 -5.721 3.691 H123 P51 55 P51 H141 H141 H 0 0 N N N 125.391 113.942 -41.519 6.372 -5.954 -1.267 H141 P51 56 P51 H142 H142 H 0 0 N N N 126.633 112.713 -41.102 5.004 -6.316 -0.187 H142 P51 57 P51 H143 H143 H 0 0 N N N 126.833 113.731 -42.568 4.834 -5.078 -1.455 H143 P51 58 P51 H09 H09 H 0 1 N N N 120.665 100.188 -51.218 -8.414 -4.661 -0.873 H09 P51 59 P51 H17 H17 H 0 1 N N N 121.830 102.141 -52.195 -10.133 -3.436 0.393 H17 P51 60 P51 H18 H18 H 0 1 N N N 124.118 102.714 -51.456 -9.614 -1.237 1.369 H18 P51 61 # 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 P51 C01 C04 SING N N 1 P51 C01 C02 SING Y N 2 P51 C01 C3 DOUB Y N 3 P51 C04 C05 TRIP N N 4 P51 C05 C06 SING N N 5 P51 C06 O SING N N 6 P51 O C07 SING N N 7 P51 C07 C08 SING Y N 8 P51 C07 C DOUB Y N 9 P51 C1 C2 SING N N 10 P51 C1 C3 SING Y N 11 P51 C1 C7 DOUB Y N 12 P51 N1 C2 SING N N 13 P51 N1 C03 SING N N 14 P51 N1 C16 SING N N 15 P51 O1 C7 SING N N 16 P51 C02 C4 DOUB Y N 17 P51 N2 C10 SING N N 18 P51 N2 C11 SING N N 19 P51 N2 C13 SING N N 20 P51 C03 C8 SING N N 21 P51 C4 C7 SING Y N 22 P51 C4 I2 SING N N 23 P51 C8 C10 SING N N 24 P51 C10 C15 SING N N 25 P51 C11 C12 SING N N 26 P51 C13 C14 SING N N 27 P51 C15 C16 SING N N 28 P51 C08 C09 DOUB Y N 29 P51 C09 C17 SING Y N 30 P51 C17 C18 DOUB Y N 31 P51 C18 C SING Y N 32 P51 C02 H02 SING N N 33 P51 C3 H3 SING N N 34 P51 C06 H061 SING N N 35 P51 C06 H062 SING N N 36 P51 C08 H08 SING N N 37 P51 C H SING N N 38 P51 C2 H21C SING N N 39 P51 C2 H22C SING N N 40 P51 C03 H031 SING N N 41 P51 C03 H032 SING N N 42 P51 C16 H161 SING N N 43 P51 C16 H162 SING N N 44 P51 O1 H1 SING N N 45 P51 C10 H10 SING N N 46 P51 C11 H111 SING N N 47 P51 C11 H112 SING N N 48 P51 C13 H131 SING N N 49 P51 C13 H132 SING N N 50 P51 C8 H81C SING N N 51 P51 C8 H82C SING N N 52 P51 C15 H151 SING N N 53 P51 C15 H152 SING N N 54 P51 C12 H121 SING N N 55 P51 C12 H122 SING N N 56 P51 C12 H123 SING N N 57 P51 C14 H141 SING N N 58 P51 C14 H142 SING N N 59 P51 C14 H143 SING N N 60 P51 C09 H09 SING N N 61 P51 C17 H17 SING N N 62 P51 C18 H18 SING N N 63 # 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 P51 SMILES ACDLabs 12.01 "Ic2c(O)c(cc(C#CCOc1ccccc1)c2)CN3CCC(N(CC)CC)CC3" P51 InChI InChI 1.03 "InChI=1S/C25H31IN2O2/c1-3-28(4-2)22-12-14-27(15-13-22)19-21-17-20(18-24(26)25(21)29)9-8-16-30-23-10-6-5-7-11-23/h5-7,10-11,17-18,22,29H,3-4,12-16,19H2,1-2H3" P51 InChIKey InChI 1.03 QHQZDNCRBPFORJ-UHFFFAOYSA-N P51 SMILES_CANONICAL CACTVS 3.385 "CCN(CC)C1CCN(CC1)Cc2cc(cc(I)c2O)C#CCOc3ccccc3" P51 SMILES CACTVS 3.385 "CCN(CC)C1CCN(CC1)Cc2cc(cc(I)c2O)C#CCOc3ccccc3" P51 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CCN(CC)C1CCN(CC1)Cc2cc(cc(c2O)I)C#CCOc3ccccc3" P51 SMILES "OpenEye OEToolkits" 1.9.2 "CCN(CC)C1CCN(CC1)Cc2cc(cc(c2O)I)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 P51 "SYSTEMATIC NAME" ACDLabs 12.01 "2-{[4-(diethylamino)piperidin-1-yl]methyl}-6-iodo-4-(3-phenoxyprop-1-yn-1-yl)phenol" P51 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2-[[4-(diethylamino)piperidin-1-yl]methyl]-6-iodanyl-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 P51 "Create component" 2012-01-30 EBI P51 "Modify descriptor" 2014-09-05 RCSB #