data_6PD # _chem_comp.id 6PD _chem_comp.name "[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]-[4-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]carbonyl-3-[[4-(pyrrolidin-1-ylmethoxy)phenyl]amino]phenyl]methanone" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C41 H60 N6 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-05-18 _chem_comp.pdbx_modified_date 2017-05-19 _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 684.953 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6PD _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 5JSJ _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # 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 6PD C13 C1 C 0 1 N N N 12.791 -6.216 3.275 6.192 1.141 -0.370 C13 6PD 1 6PD C15 C2 C 0 1 N N N 12.250 -4.612 1.384 5.520 2.730 1.437 C15 6PD 2 6PD C17 C3 C 0 1 N N N 13.181 -7.571 5.328 8.598 0.688 -0.870 C17 6PD 3 6PD C20 C4 C 0 1 N N N 14.593 -10.738 4.117 10.791 -1.312 -3.082 C20 6PD 4 6PD C21 C5 C 0 1 N N N 13.822 -11.082 5.362 11.794 -0.762 -2.047 C21 6PD 5 6PD C22 C6 C 0 1 N N N 12.758 -9.985 5.514 10.960 0.159 -1.131 C22 6PD 6 6PD C26 C7 C 0 1 Y N N 12.408 0.015 4.139 -2.180 3.136 0.870 C26 6PD 7 6PD C28 C8 C 0 1 Y N N 11.559 1.412 5.710 -4.071 4.129 -0.219 C28 6PD 8 6PD O01 O1 O 0 1 N N N 12.678 1.489 -1.815 -2.834 0.258 2.446 O01 6PD 9 6PD C02 C9 C 0 1 N N N 11.968 1.598 -0.817 -1.920 -0.106 1.731 C02 6PD 10 6PD C03 C10 C 0 1 Y N N 11.503 0.359 -0.151 -0.584 0.507 1.872 C03 6PD 11 6PD C04 C11 C 0 1 Y N N 11.935 -0.083 1.102 -0.067 1.311 0.845 C04 6PD 12 6PD C05 C12 C 0 1 Y N N 11.383 -1.318 1.615 1.190 1.885 0.984 C05 6PD 13 6PD C06 C13 C 0 1 Y N N 10.473 -2.118 0.972 1.931 1.660 2.140 C06 6PD 14 6PD C07 C14 C 0 1 Y N N 10.074 -1.674 -0.288 1.413 0.859 3.161 C07 6PD 15 6PD C08 C15 C 0 1 Y N N 10.593 -0.472 -0.803 0.166 0.292 3.032 C08 6PD 16 6PD C09 C16 C 0 1 N N N 10.045 -3.396 1.670 3.272 2.271 2.289 C09 6PD 17 6PD N10 N1 N 0 1 N N N 10.878 -4.482 1.853 4.154 2.214 1.272 N10 6PD 18 6PD C11 C17 C 0 1 N N N 10.406 -5.661 2.596 3.769 1.637 -0.023 C11 6PD 19 6PD C12 C18 C 0 1 N N N 11.361 -5.948 3.782 4.781 0.550 -0.399 C12 6PD 20 6PD C14 C19 C 0 1 N N N 13.245 -5.045 2.449 6.513 1.631 1.044 C14 6PD 21 6PD C16 C20 C 0 1 N N N 13.803 -6.551 4.394 7.203 0.067 -0.778 C16 6PD 22 6PD N18 N2 N 0 1 N N N 13.044 -8.885 4.569 9.568 -0.343 -1.263 N18 6PD 23 6PD C19 C21 C 0 1 N N N 14.283 -9.281 3.818 9.436 -0.677 -2.704 C19 6PD 24 6PD O23 O2 O 0 1 N N N 8.933 -3.498 2.176 3.576 2.823 3.328 O23 6PD 25 6PD N24 N3 N 0 1 N N N 12.825 0.637 1.905 -0.811 1.532 -0.308 N24 6PD 26 6PD C25 C22 C 0 1 Y N N 12.468 0.956 3.177 -1.906 2.403 -0.277 C25 6PD 27 6PD C27 C23 C 0 1 Y N N 11.953 0.231 5.387 -3.261 3.994 0.899 C27 6PD 28 6PD C29 C24 C 0 1 Y N N 11.598 2.375 4.764 -3.801 3.394 -1.364 C29 6PD 29 6PD C30 C25 C 0 1 Y N N 12.024 2.124 3.510 -2.720 2.535 -1.395 C30 6PD 30 6PD O31 O3 O 0 1 N N N 11.118 1.603 6.929 -5.135 4.974 -0.190 O31 6PD 31 6PD C32 C26 C 0 1 N N N 9.636 1.342 6.871 -5.926 5.064 -1.377 C32 6PD 32 6PD N33 N4 N 0 1 N N N 8.815 2.705 6.644 -6.846 3.920 -1.440 N33 6PD 33 6PD C34 C27 C 0 1 N N N 8.732 3.237 5.230 -8.112 4.216 -0.722 C34 6PD 34 6PD C35 C28 C 0 1 N N N 7.688 4.380 5.252 -9.106 3.188 -1.320 C35 6PD 35 6PD C36 C29 C 0 1 N N N 6.688 3.901 6.308 -8.689 3.129 -2.807 C36 6PD 36 6PD C37 C30 C 0 1 N N N 7.363 2.672 7.015 -7.233 3.628 -2.837 C37 6PD 37 6PD N38 N5 N 0 1 N N N 11.715 2.912 -0.395 -2.125 -1.068 0.811 N38 6PD 38 6PD C39 C31 C 0 1 N N N 12.254 4.070 -1.107 -1.061 -1.444 -0.130 C39 6PD 39 6PD C40 C32 C 0 1 N N N 13.248 4.823 -0.222 -0.843 -2.959 -0.047 C40 6PD 40 6PD C41 C33 C 0 1 N N N 12.794 5.045 1.233 -2.175 -3.675 -0.285 C41 6PD 41 6PD C42 C34 C 0 1 N N N 11.339 4.627 1.436 -3.174 -3.271 0.801 C42 6PD 42 6PD C43 C35 C 0 1 N N N 10.931 3.320 0.754 -3.417 -1.765 0.732 C43 6PD 43 6PD C44 C36 C 0 1 N N N 12.895 6.473 1.645 -1.954 -5.188 -0.238 C44 6PD 44 6PD C45 C37 C 0 1 N N N 13.094 6.619 3.140 -3.257 -5.905 -0.598 C45 6PD 45 6PD N46 N6 N 0 1 N N N 14.181 7.668 3.393 -3.046 -7.358 -0.553 N46 6PD 46 6PD C47 C38 C 0 1 N N N 14.659 8.446 2.225 -2.921 -7.834 0.848 C47 6PD 47 6PD C48 C39 C 0 1 N N N 15.564 9.539 2.836 -3.236 -9.347 0.738 C48 6PD 48 6PD C49 C40 C 0 1 N N N 15.008 9.751 4.248 -4.355 -9.391 -0.328 C49 6PD 49 6PD C50 C41 C 0 1 N N N 13.904 8.678 4.442 -4.204 -8.080 -1.123 C50 6PD 50 6PD H1 H1 H 0 1 N N N 12.741 -7.092 2.611 6.250 1.978 -1.066 H1 6PD 51 6PD H2 H2 H 0 1 N N N 12.267 -5.358 0.575 5.663 3.598 0.793 H2 6PD 52 6PD H3 H3 H 0 1 N N N 12.572 -3.637 0.990 5.681 3.013 2.477 H3 6PD 53 6PD H4 H4 H 0 1 N N N 13.826 -7.714 6.207 8.593 1.485 -1.614 H4 6PD 54 6PD H5 H5 H 0 1 N N N 12.189 -7.223 5.653 8.877 1.100 0.100 H5 6PD 55 6PD H6 H6 H 0 1 N N N 14.272 -11.376 3.281 11.083 -1.012 -4.088 H6 6PD 56 6PD H7 H7 H 0 1 N N N 15.672 -10.872 4.287 10.734 -2.399 -3.013 H7 6PD 57 6PD H8 H8 H 0 1 N N N 13.344 -12.067 5.256 12.228 -1.579 -1.469 H8 6PD 58 6PD H9 H9 H 0 1 N N N 14.490 -11.091 6.236 12.578 -0.192 -2.545 H9 6PD 59 6PD H10 H10 H 0 1 N N N 12.776 -9.598 6.543 11.298 0.075 -0.098 H10 6PD 60 6PD H11 H11 H 0 1 N N N 11.765 -10.405 5.297 11.028 1.193 -1.469 H11 6PD 61 6PD H12 H12 H 0 1 N N N 12.748 -0.980 3.892 -1.550 3.031 1.741 H12 6PD 62 6PD H13 H13 H 0 1 N N N 11.717 -1.638 2.591 1.592 2.504 0.196 H13 6PD 63 6PD H14 H14 H 0 1 N N N 9.368 -2.251 -0.867 1.992 0.687 4.057 H14 6PD 64 6PD H15 H15 H 0 1 N N N 10.259 -0.168 -1.784 -0.231 -0.326 3.823 H15 6PD 65 6PD H16 H16 H 0 1 N N N 9.393 -5.470 2.980 2.774 1.199 0.054 H16 6PD 66 6PD H17 H17 H 0 1 N N N 10.385 -6.532 1.925 3.769 2.416 -0.785 H17 6PD 67 6PD H18 H18 H 0 1 N N N 11.373 -5.078 4.455 4.562 0.180 -1.401 H18 6PD 68 6PD H19 H19 H 0 1 N N N 11.001 -6.831 4.331 4.715 -0.271 0.315 H19 6PD 69 6PD H20 H20 H 0 1 N N N 14.187 -5.318 1.951 6.431 0.800 1.745 H20 6PD 70 6PD H21 H21 H 0 1 N N N 13.421 -4.194 3.124 7.527 2.030 1.070 H21 6PD 71 6PD H22 H22 H 0 1 N N N 14.720 -6.967 3.951 7.208 -0.729 -0.034 H22 6PD 72 6PD H23 H23 H 0 1 N N N 14.049 -5.638 4.955 6.924 -0.344 -1.748 H23 6PD 73 6PD H25 H25 H 0 1 N N N 15.126 -8.651 4.137 9.263 0.226 -3.289 H25 6PD 74 6PD H26 H26 H 0 1 N N N 14.118 -9.152 2.738 8.626 -1.391 -2.856 H26 6PD 75 6PD H27 H27 H 0 1 N N N 13.716 0.915 1.547 -0.571 1.083 -1.133 H27 6PD 76 6PD H28 H28 H 0 1 N N N 11.919 -0.574 6.106 -3.477 4.561 1.793 H28 6PD 77 6PD H29 H29 H 0 1 N N N 11.279 3.375 5.019 -4.437 3.493 -2.232 H29 6PD 78 6PD H30 H30 H 0 1 N N N 11.994 2.911 2.771 -2.508 1.965 -2.288 H30 6PD 79 6PD H31 H31 H 0 1 N N N 9.315 0.883 7.818 -6.499 5.991 -1.363 H31 6PD 80 6PD H32 H32 H 0 1 N N N 9.425 0.653 6.040 -5.273 5.054 -2.250 H32 6PD 81 6PD H34 H34 H 0 1 N N N 8.410 2.441 4.543 -7.993 4.057 0.350 H34 6PD 82 6PD H35 H35 H 0 1 N N N 9.711 3.623 4.911 -8.442 5.234 -0.927 H35 6PD 83 6PD H36 H36 H 0 1 N N N 8.150 5.334 5.547 -8.985 2.214 -0.846 H36 6PD 84 6PD H37 H37 H 0 1 N N N 7.204 4.495 4.271 -10.132 3.542 -1.220 H37 6PD 85 6PD H38 H38 H 0 1 N N N 6.490 4.700 7.037 -8.746 2.105 -3.175 H38 6PD 86 6PD H39 H39 H 0 1 N N N 5.744 3.597 5.831 -9.325 3.782 -3.405 H39 6PD 87 6PD H40 H40 H 0 1 N N N 7.249 2.753 8.106 -7.163 4.534 -3.439 H40 6PD 88 6PD H41 H41 H 0 1 N N N 6.904 1.735 6.666 -6.584 2.855 -3.248 H41 6PD 89 6PD H42 H42 H 0 1 N N N 12.766 3.729 -2.019 -1.356 -1.172 -1.143 H42 6PD 90 6PD H43 H43 H 0 1 N N N 11.429 4.744 -1.380 -0.139 -0.928 0.136 H43 6PD 91 6PD H44 H44 H 0 1 N N N 14.187 4.250 -0.202 -0.125 -3.265 -0.808 H44 6PD 92 6PD H45 H45 H 0 1 N N N 13.429 5.808 -0.676 -0.462 -3.218 0.940 H45 6PD 93 6PD H46 H46 H 0 1 N N N 13.429 4.435 1.892 -2.568 -3.396 -1.263 H46 6PD 94 6PD H47 H47 H 0 1 N N N 10.697 5.430 1.043 -4.115 -3.800 0.644 H47 6PD 95 6PD H48 H48 H 0 1 N N N 11.166 4.515 2.516 -2.771 -3.528 1.780 H48 6PD 96 6PD H49 H49 H 0 1 N N N 9.887 3.428 0.424 -4.048 -1.459 1.566 H49 6PD 97 6PD H50 H50 H 0 1 N N N 10.997 2.518 1.504 -3.908 -1.519 -0.210 H50 6PD 98 6PD H51 H51 H 0 1 N N N 13.749 6.933 1.126 -1.178 -5.465 -0.951 H51 6PD 99 6PD H52 H52 H 0 1 N N N 11.969 6.992 1.358 -1.646 -5.480 0.766 H52 6PD 100 6PD H53 H53 H 0 1 N N N 12.153 6.942 3.609 -4.034 -5.628 0.115 H53 6PD 101 6PD H54 H54 H 0 1 N N N 13.405 5.654 3.568 -3.566 -5.614 -1.602 H54 6PD 102 6PD H56 H56 H 0 1 N N N 13.813 8.897 1.686 -1.908 -7.678 1.219 H56 6PD 103 6PD H57 H57 H 0 1 N N N 15.232 7.805 1.538 -3.648 -7.336 1.490 H57 6PD 104 6PD H58 H58 H 0 1 N N N 16.610 9.200 2.877 -2.360 -9.900 0.400 H58 6PD 105 6PD H59 H59 H 0 1 N N N 15.502 10.468 2.250 -3.596 -9.737 1.690 H59 6PD 106 6PD H60 H60 H 0 1 N N N 15.804 9.619 4.995 -4.218 -10.249 -0.986 H60 6PD 107 6PD H61 H61 H 0 1 N N N 14.580 10.760 4.342 -5.333 -9.432 0.151 H61 6PD 108 6PD H62 H62 H 0 1 N N N 12.905 9.118 4.304 -5.106 -7.477 -1.018 H62 6PD 109 6PD H63 H63 H 0 1 N N N 13.971 8.227 5.443 -4.023 -8.302 -2.174 H63 6PD 110 # 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 6PD O01 C02 DOUB N N 1 6PD C39 N38 SING N N 2 6PD C39 C40 SING N N 3 6PD C02 N38 SING N N 4 6PD C02 C03 SING N N 5 6PD C08 C07 DOUB Y N 6 6PD C08 C03 SING Y N 7 6PD N38 C43 SING N N 8 6PD C07 C06 SING Y N 9 6PD C40 C41 SING N N 10 6PD C03 C04 DOUB Y N 11 6PD C43 C42 SING N N 12 6PD C06 C05 DOUB Y N 13 6PD C06 C09 SING N N 14 6PD C04 C05 SING Y N 15 6PD C04 N24 SING N N 16 6PD C41 C42 SING N N 17 6PD C41 C44 SING N N 18 6PD C15 N10 SING N N 19 6PD C15 C14 SING N N 20 6PD C44 C45 SING N N 21 6PD C09 N10 SING N N 22 6PD C09 O23 DOUB N N 23 6PD N10 C11 SING N N 24 6PD N24 C25 SING N N 25 6PD C47 C48 SING N N 26 6PD C47 N46 SING N N 27 6PD C14 C13 SING N N 28 6PD C11 C12 SING N N 29 6PD C48 C49 SING N N 30 6PD C45 N46 SING N N 31 6PD C25 C30 DOUB Y N 32 6PD C25 C26 SING Y N 33 6PD C13 C12 SING N N 34 6PD C13 C16 SING N N 35 6PD N46 C50 SING N N 36 6PD C30 C29 SING Y N 37 6PD C19 C20 SING N N 38 6PD C19 N18 SING N N 39 6PD C20 C21 SING N N 40 6PD C26 C27 DOUB Y N 41 6PD C49 C50 SING N N 42 6PD C16 C17 SING N N 43 6PD N18 C17 SING N N 44 6PD N18 C22 SING N N 45 6PD C29 C28 DOUB Y N 46 6PD C34 C35 SING N N 47 6PD C34 N33 SING N N 48 6PD C35 C36 SING N N 49 6PD C21 C22 SING N N 50 6PD C27 C28 SING Y N 51 6PD C28 O31 SING N N 52 6PD C36 C37 SING N N 53 6PD N33 C32 SING N N 54 6PD N33 C37 SING N N 55 6PD C32 O31 SING N N 56 6PD C13 H1 SING N N 57 6PD C15 H2 SING N N 58 6PD C15 H3 SING N N 59 6PD C17 H4 SING N N 60 6PD C17 H5 SING N N 61 6PD C20 H6 SING N N 62 6PD C20 H7 SING N N 63 6PD C21 H8 SING N N 64 6PD C21 H9 SING N N 65 6PD C22 H10 SING N N 66 6PD C22 H11 SING N N 67 6PD C26 H12 SING N N 68 6PD C05 H13 SING N N 69 6PD C07 H14 SING N N 70 6PD C08 H15 SING N N 71 6PD C11 H16 SING N N 72 6PD C11 H17 SING N N 73 6PD C12 H18 SING N N 74 6PD C12 H19 SING N N 75 6PD C14 H20 SING N N 76 6PD C14 H21 SING N N 77 6PD C16 H22 SING N N 78 6PD C16 H23 SING N N 79 6PD C19 H25 SING N N 80 6PD C19 H26 SING N N 81 6PD N24 H27 SING N N 82 6PD C27 H28 SING N N 83 6PD C29 H29 SING N N 84 6PD C30 H30 SING N N 85 6PD C32 H31 SING N N 86 6PD C32 H32 SING N N 87 6PD C34 H34 SING N N 88 6PD C34 H35 SING N N 89 6PD C35 H36 SING N N 90 6PD C35 H37 SING N N 91 6PD C36 H38 SING N N 92 6PD C36 H39 SING N N 93 6PD C37 H40 SING N N 94 6PD C37 H41 SING N N 95 6PD C39 H42 SING N N 96 6PD C39 H43 SING N N 97 6PD C40 H44 SING N N 98 6PD C40 H45 SING N N 99 6PD C41 H46 SING N N 100 6PD C42 H47 SING N N 101 6PD C42 H48 SING N N 102 6PD C43 H49 SING N N 103 6PD C43 H50 SING N N 104 6PD C44 H51 SING N N 105 6PD C44 H52 SING N N 106 6PD C45 H53 SING N N 107 6PD C45 H54 SING N N 108 6PD C47 H56 SING N N 109 6PD C47 H57 SING N N 110 6PD C48 H58 SING N N 111 6PD C48 H59 SING N N 112 6PD C49 H60 SING N N 113 6PD C49 H61 SING N N 114 6PD C50 H62 SING N N 115 6PD C50 H63 SING N N 116 # 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 6PD InChI InChI 1.03 "InChI=1S/C41H60N6O3/c48-40(46-27-15-33(16-28-46)13-25-43-19-1-2-20-43)35-7-12-38(41(49)47-29-17-34(18-30-47)14-26-44-21-3-4-22-44)39(31-35)42-36-8-10-37(11-9-36)50-32-45-23-5-6-24-45/h7-12,31,33-34,42H,1-6,13-30,32H2" 6PD InChIKey InChI 1.03 LPCWQWNRCGWRFC-UHFFFAOYSA-N 6PD SMILES_CANONICAL CACTVS 3.385 "O=C(N1CC[C@H](CCN2CCCC2)CC1)c3ccc(C(=O)N4CC[C@@H](CCN5CCCC5)CC4)c(Nc6ccc(OCN7CCCC7)cc6)c3" 6PD SMILES CACTVS 3.385 "O=C(N1CC[CH](CCN2CCCC2)CC1)c3ccc(C(=O)N4CC[CH](CCN5CCCC5)CC4)c(Nc6ccc(OCN7CCCC7)cc6)c3" 6PD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1Nc2cc(ccc2C(=O)N3CCC(CC3)CCN4CCCC4)C(=O)N5CCC(CC5)CCN6CCCC6)OCN7CCCC7" 6PD SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1Nc2cc(ccc2C(=O)N3CCC(CC3)CCN4CCCC4)C(=O)N5CCC(CC5)CCN6CCCC6)OCN7CCCC7" # 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 6PD "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]-[4-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]carbonyl-3-[[4-(pyrrolidin-1-ylmethoxy)phenyl]amino]phenyl]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 6PD "Create component" 2016-05-18 PDBJ 6PD "Modify formula" 2017-05-16 PDBJ 6PD "Initial release" 2017-05-24 RCSB #