data_6P9 # _chem_comp.id 6P9 _chem_comp.name "[2-(phenylamino)-1,4-phenylene]bis({4-[2-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}methanone)" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C36 H51 N5 O2" _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 2017-05-05 _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 585.822 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6P9 _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 5JSG _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 6P9 C15 C1 C 0 1 N N N 11.403 44.378 20.160 -4.068 1.491 0.703 C15 6P9 1 6P9 C12 C2 C 0 1 N N N 13.038 50.557 15.760 -11.745 -0.011 -0.242 C12 6P9 2 6P9 C11 C3 C 0 1 N N N 13.537 50.445 17.200 -11.205 -0.736 1.013 C11 6P9 3 6P9 C10 C4 C 0 1 N N N 13.394 48.969 17.590 -9.689 -0.870 0.778 C10 6P9 4 6P9 C13 C5 C 0 1 N N N 12.250 49.285 15.480 -10.487 0.701 -0.799 C13 6P9 5 6P9 C14 C6 C 0 1 N N N 12.572 45.146 19.509 -5.427 0.785 0.736 C14 6P9 6 6P9 O01 O1 O 0 1 N N N 8.848 42.455 18.484 -1.924 1.033 2.306 O01 6P9 7 6P9 C02 C7 C 0 1 N N N 9.717 42.693 19.271 -1.961 0.385 1.278 C02 6P9 8 6P9 N03 N1 N 0 1 N N N 10.351 43.968 19.270 -3.020 0.493 0.451 N03 6P9 9 6P9 C04 C8 C 0 1 N N N 9.991 45.051 18.347 -3.148 -0.385 -0.720 C04 6P9 10 6P9 C05 C9 C 0 1 N N N 11.128 45.322 17.361 -4.516 -1.073 -0.674 C05 6P9 11 6P9 C06 C10 C 0 1 N N N 12.541 45.233 17.964 -5.617 -0.008 -0.559 C06 6P9 12 6P9 C07 C11 C 0 1 N N N 13.427 46.395 17.532 -6.986 -0.690 -0.547 C07 6P9 13 6P9 C08 C12 C 0 1 N N N 12.891 47.087 16.267 -8.086 0.374 -0.559 C08 6P9 14 6P9 N09 N2 N 0 1 N N N 12.318 48.411 16.715 -9.401 -0.281 -0.548 N09 6P9 15 6P9 C16 C13 C 0 1 Y N N 10.168 41.625 20.269 -0.846 -0.521 0.936 C16 6P9 16 6P9 C17 C14 C 0 1 Y N N 9.417 41.192 21.416 -0.141 -0.345 -0.265 C17 6P9 17 6P9 N18 N3 N 0 1 N N N 8.129 41.777 21.691 -0.491 0.681 -1.135 N18 6P9 18 6P9 C19 C15 C 0 1 Y N N 7.208 41.612 22.813 -0.145 2.000 -0.833 C19 6P9 19 6P9 C20 C16 C 0 1 Y N N 5.809 41.556 22.625 0.471 2.300 0.376 C20 6P9 20 6P9 C21 C17 C 0 1 Y N N 4.918 41.403 23.694 0.812 3.605 0.671 C21 6P9 21 6P9 C22 C18 C 0 1 Y N N 5.369 41.298 25.003 0.541 4.614 -0.235 C22 6P9 22 6P9 C23 C19 C 0 1 Y N N 6.739 41.351 25.221 -0.072 4.320 -1.439 C23 6P9 23 6P9 C24 C20 C 0 1 Y N N 7.637 41.508 24.163 -0.410 3.016 -1.743 C24 6P9 24 6P9 C25 C21 C 0 1 Y N N 9.993 40.173 22.249 0.906 -1.200 -0.582 C25 6P9 25 6P9 C26 C22 C 0 1 Y N N 11.263 39.558 22.044 1.252 -2.227 0.293 C26 6P9 26 6P9 C27 C23 C 0 1 N N N 11.870 38.447 22.947 2.369 -3.138 -0.044 C27 6P9 27 6P9 N28 N4 N 0 1 N N N 11.684 37.050 22.707 3.482 -2.653 -0.629 N28 6P9 28 6P9 C29 C24 C 0 1 N N N 12.263 35.925 23.545 4.545 -3.560 -1.084 C29 6P9 29 6P9 C30 C25 C 0 1 N N N 12.998 34.860 22.675 5.874 -3.110 -0.469 C30 6P9 30 6P9 C31 C26 C 0 1 N N N 12.126 34.308 21.562 6.115 -1.637 -0.810 C31 6P9 31 6P9 C32 C27 C 0 1 N N N 12.847 33.305 20.716 7.458 -1.193 -0.227 C32 6P9 32 6P9 C33 C28 C 0 1 N N N 11.872 32.739 19.649 7.759 0.240 -0.671 C33 6P9 33 6P9 N34 N5 N 0 1 N N N 12.664 31.922 18.732 9.048 0.666 -0.111 N34 6P9 34 6P9 C35 C29 C 0 1 N N N 13.067 30.788 19.601 9.485 1.943 -0.704 C35 6P9 35 6P9 C36 C30 C 0 1 N N N 13.099 29.555 18.687 9.698 2.937 0.457 C36 6P9 36 6P9 C37 C31 C 0 1 N N N 12.421 29.983 17.382 9.919 2.006 1.678 C37 6P9 37 6P9 C38 C32 C 0 1 N N N 11.754 31.302 17.723 8.959 0.834 1.355 C38 6P9 38 6P9 C39 C33 C 0 1 N N N 11.647 35.484 20.730 4.994 -0.784 -0.214 C39 6P9 39 6P9 C40 C34 C 0 1 N N N 10.899 36.481 21.614 3.652 -1.208 -0.831 C40 6P9 40 6P9 O41 O2 O 0 1 N N N 12.547 38.767 23.888 2.283 -4.324 0.208 O41 6P9 41 6P9 C42 C35 C 0 1 Y N N 11.915 40.028 20.918 0.548 -2.398 1.487 C42 6P9 42 6P9 C43 C36 C 0 1 Y N N 11.410 41.003 20.075 -0.487 -1.550 1.809 C43 6P9 43 6P9 H1 H1 H 0 1 N N N 10.960 45.027 20.930 -4.062 2.236 -0.092 H1 6P9 44 6P9 H2 H2 H 0 1 N N N 13.889 50.638 15.067 -12.134 -0.729 -0.964 H2 6P9 45 6P9 H3 H3 H 0 1 N N N 12.390 51.439 15.649 -12.512 0.713 0.032 H3 6P9 46 6P9 H4 H4 H 0 1 N N N 14.590 50.756 17.264 -11.399 -0.141 1.906 H4 6P9 47 6P9 H5 H5 H 0 1 N N N 12.928 51.076 17.865 -11.661 -1.721 1.107 H5 6P9 48 6P9 H6 H6 H 0 1 N N N 13.110 48.880 18.649 -9.144 -0.327 1.551 H6 6P9 49 6P9 H7 H7 H 0 1 N N N 14.341 48.435 17.418 -9.402 -1.921 0.791 H7 6P9 50 6P9 H8 H8 H 0 1 N N N 11.202 49.536 15.258 -10.594 0.891 -1.867 H8 6P9 51 6P9 H9 H9 H 0 1 N N N 12.690 48.755 14.623 -10.299 1.629 -0.259 H9 6P9 52 6P9 H10 H10 H 0 1 N N N 13.508 44.647 19.801 -5.464 0.105 1.587 H10 6P9 53 6P9 H11 H11 H 0 1 N N N 9.788 45.965 18.924 -3.067 0.207 -1.632 H11 6P9 54 6P9 H12 H12 H 0 1 N N N 9.089 44.763 17.787 -2.358 -1.137 -0.701 H12 6P9 55 6P9 H13 H13 H 0 1 N N N 10.993 46.335 16.953 -4.664 -1.653 -1.584 H13 6P9 56 6P9 H14 H14 H 0 1 N N N 11.057 44.586 16.546 -4.558 -1.735 0.191 H14 6P9 57 6P9 H15 H15 H 0 1 N N N 13.000 44.310 17.580 -5.556 0.670 -1.410 H15 6P9 58 6P9 H16 H16 H 0 1 N N N 14.438 46.014 17.327 -7.084 -1.323 -1.429 H16 6P9 59 6P9 H17 H17 H 0 1 N N N 13.471 47.131 18.348 -7.081 -1.300 0.351 H17 6P9 60 6P9 H18 H18 H 0 1 N N N 12.108 46.472 15.800 -7.988 1.007 0.323 H18 6P9 61 6P9 H19 H19 H 0 1 N N N 13.707 47.250 15.548 -7.992 0.984 -1.457 H19 6P9 62 6P9 H21 H21 H 0 1 N N N 7.808 42.410 20.987 -0.975 0.481 -1.952 H21 6P9 63 6P9 H22 H22 H 0 1 N N N 5.414 41.634 21.623 0.683 1.512 1.084 H22 6P9 64 6P9 H23 H23 H 0 1 N N N 3.857 41.366 23.496 1.290 3.838 1.611 H23 6P9 65 6P9 H24 H24 H 0 1 N N N 4.677 41.179 25.824 0.808 5.634 -0.002 H24 6P9 66 6P9 H25 H25 H 0 1 N N N 7.118 41.269 26.229 -0.282 5.110 -2.145 H25 6P9 67 6P9 H26 H26 H 0 1 N N N 8.694 41.552 24.379 -0.885 2.786 -2.686 H26 6P9 68 6P9 H27 H27 H 0 1 N N N 9.416 39.846 23.101 1.451 -1.069 -1.505 H27 6P9 69 6P9 H28 H28 H 0 1 N N N 11.445 35.433 24.091 4.320 -4.577 -0.763 H28 6P9 70 6P9 H29 H29 H 0 1 N N N 12.979 36.351 24.263 4.613 -3.527 -2.171 H29 6P9 71 6P9 H30 H30 H 0 1 N N N 13.308 34.028 23.325 5.833 -3.231 0.613 H30 6P9 72 6P9 H31 H31 H 0 1 N N N 13.888 35.326 22.226 6.685 -3.715 -0.873 H31 6P9 73 6P9 H32 H32 H 0 1 N N N 11.249 33.822 22.015 6.131 -1.513 -1.893 H32 6P9 74 6P9 H33 H33 H 0 1 N N N 13.214 32.485 21.351 7.413 -1.234 0.862 H33 6P9 75 6P9 H34 H34 H 0 1 N N N 13.698 33.790 20.216 8.246 -1.857 -0.582 H34 6P9 76 6P9 H35 H35 H 0 1 N N N 11.392 33.564 19.101 7.804 0.280 -1.760 H35 6P9 77 6P9 H36 H36 H 0 1 N N N 11.100 32.122 20.133 6.971 0.903 -0.315 H36 6P9 78 6P9 H38 H38 H 0 1 N N N 12.336 30.646 20.410 10.420 1.800 -1.246 H38 6P9 79 6P9 H39 H39 H 0 1 N N N 14.062 30.971 20.033 8.718 2.319 -1.382 H39 6P9 80 6P9 H40 H40 H 0 1 N N N 12.549 28.722 19.149 10.579 3.555 0.279 H40 6P9 81 6P9 H41 H41 H 0 1 N N N 14.138 29.247 18.496 8.815 3.560 0.598 H41 6P9 82 6P9 H42 H42 H 0 1 N N N 11.675 29.238 17.068 10.953 1.663 1.725 H42 6P9 83 6P9 H43 H43 H 0 1 N N N 13.164 30.117 16.582 9.631 2.503 2.605 H43 6P9 84 6P9 H44 H44 H 0 1 N N N 11.670 31.939 16.830 7.940 1.087 1.647 H44 6P9 85 6P9 H45 H45 H 0 1 N N N 10.754 31.135 18.150 9.286 -0.074 1.862 H45 6P9 86 6P9 H46 H46 H 0 1 N N N 12.514 35.983 20.272 4.962 -0.927 0.866 H46 6P9 87 6P9 H47 H47 H 0 1 N N N 10.973 35.121 19.940 5.179 0.267 -0.437 H47 6P9 88 6P9 H48 H48 H 0 1 N N N 10.552 37.308 20.977 3.652 -0.980 -1.897 H48 6P9 89 6P9 H49 H49 H 0 1 N N N 10.031 35.965 22.050 2.839 -0.673 -0.340 H49 6P9 90 6P9 H50 H50 H 0 1 N N N 12.881 39.607 20.681 0.820 -3.195 2.163 H50 6P9 91 6P9 H51 H51 H 0 1 N N N 12.004 41.300 19.223 -1.026 -1.683 2.736 H51 6P9 92 6P9 H52 H52 H 0 1 N N N 11.815 43.475 20.634 -3.886 1.978 1.661 H52 6P9 93 6P9 H53 H53 H 0 1 N N N 12.565 46.172 19.905 -6.220 1.527 0.829 H53 6P9 94 # 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 6P9 C13 C12 SING N N 1 6P9 C13 N09 SING N N 2 6P9 C12 C11 SING N N 3 6P9 C08 N09 SING N N 4 6P9 C08 C07 SING N N 5 6P9 N09 C10 SING N N 6 6P9 C11 C10 SING N N 7 6P9 C05 C06 SING N N 8 6P9 C05 C04 SING N N 9 6P9 C37 C38 SING N N 10 6P9 C37 C36 SING N N 11 6P9 C07 C06 SING N N 12 6P9 C38 N34 SING N N 13 6P9 C06 C14 SING N N 14 6P9 C04 N03 SING N N 15 6P9 O01 C02 DOUB N N 16 6P9 C36 C35 SING N N 17 6P9 N34 C35 SING N N 18 6P9 N34 C33 SING N N 19 6P9 N03 C02 SING N N 20 6P9 N03 C15 SING N N 21 6P9 C02 C16 SING N N 22 6P9 C14 C15 SING N N 23 6P9 C33 C32 SING N N 24 6P9 C43 C16 DOUB Y N 25 6P9 C43 C42 SING Y N 26 6P9 C16 C17 SING Y N 27 6P9 C32 C31 SING N N 28 6P9 C39 C31 SING N N 29 6P9 C39 C40 SING N N 30 6P9 C42 C26 DOUB Y N 31 6P9 C17 N18 SING N N 32 6P9 C17 C25 DOUB Y N 33 6P9 C31 C30 SING N N 34 6P9 C40 N28 SING N N 35 6P9 N18 C19 SING N N 36 6P9 C26 C25 SING Y N 37 6P9 C26 C27 SING N N 38 6P9 C20 C19 DOUB Y N 39 6P9 C20 C21 SING Y N 40 6P9 C30 C29 SING N N 41 6P9 N28 C27 SING N N 42 6P9 N28 C29 SING N N 43 6P9 C19 C24 SING Y N 44 6P9 C27 O41 DOUB N N 45 6P9 C21 C22 DOUB Y N 46 6P9 C24 C23 DOUB Y N 47 6P9 C22 C23 SING Y N 48 6P9 C15 H1 SING N N 49 6P9 C12 H2 SING N N 50 6P9 C12 H3 SING N N 51 6P9 C11 H4 SING N N 52 6P9 C11 H5 SING N N 53 6P9 C10 H6 SING N N 54 6P9 C10 H7 SING N N 55 6P9 C13 H8 SING N N 56 6P9 C13 H9 SING N N 57 6P9 C14 H10 SING N N 58 6P9 C04 H11 SING N N 59 6P9 C04 H12 SING N N 60 6P9 C05 H13 SING N N 61 6P9 C05 H14 SING N N 62 6P9 C06 H15 SING N N 63 6P9 C07 H16 SING N N 64 6P9 C07 H17 SING N N 65 6P9 C08 H18 SING N N 66 6P9 C08 H19 SING N N 67 6P9 N18 H21 SING N N 68 6P9 C20 H22 SING N N 69 6P9 C21 H23 SING N N 70 6P9 C22 H24 SING N N 71 6P9 C23 H25 SING N N 72 6P9 C24 H26 SING N N 73 6P9 C25 H27 SING N N 74 6P9 C29 H28 SING N N 75 6P9 C29 H29 SING N N 76 6P9 C30 H30 SING N N 77 6P9 C30 H31 SING N N 78 6P9 C31 H32 SING N N 79 6P9 C32 H33 SING N N 80 6P9 C32 H34 SING N N 81 6P9 C33 H35 SING N N 82 6P9 C33 H36 SING N N 83 6P9 C35 H38 SING N N 84 6P9 C35 H39 SING N N 85 6P9 C36 H40 SING N N 86 6P9 C36 H41 SING N N 87 6P9 C37 H42 SING N N 88 6P9 C37 H43 SING N N 89 6P9 C38 H44 SING N N 90 6P9 C38 H45 SING N N 91 6P9 C39 H46 SING N N 92 6P9 C39 H47 SING N N 93 6P9 C40 H48 SING N N 94 6P9 C40 H49 SING N N 95 6P9 C42 H50 SING N N 96 6P9 C43 H51 SING N N 97 6P9 C15 H52 SING N N 98 6P9 C14 H53 SING N N 99 # 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 6P9 SMILES ACDLabs 12.01 "C1CC(CCN1C(=O)c5c(Nc2ccccc2)cc(C(=O)N4CCC(CCN3CCCC3)CC4)cc5)CCN6CCCC6" 6P9 InChI InChI 1.03 "InChI=1S/C36H51N5O2/c42-35(40-24-14-29(15-25-40)12-22-38-18-4-5-19-38)31-10-11-33(34(28-31)37-32-8-2-1-3-9-32)36(43)41-26-16-30(17-27-41)13-23-39-20-6-7-21-39/h1-3,8-11,28-30,37H,4-7,12-27H2" 6P9 InChIKey InChI 1.03 MJSAAVJPPGYWEY-UHFFFAOYSA-N 6P9 SMILES_CANONICAL CACTVS 3.385 "O=C(N1CC[C@H](CCN2CCCC2)CC1)c3ccc(C(=O)N4CC[C@H](CCN5CCCC5)CC4)c(Nc6ccccc6)c3" 6P9 SMILES CACTVS 3.385 "O=C(N1CC[CH](CCN2CCCC2)CC1)c3ccc(C(=O)N4CC[CH](CCN5CCCC5)CC4)c(Nc6ccccc6)c3" 6P9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1ccc(cc1)Nc2cc(ccc2C(=O)N3CCC(CC3)CCN4CCCC4)C(=O)N5CCC(CC5)CCN6CCCC6" 6P9 SMILES "OpenEye OEToolkits" 2.0.4 "c1ccc(cc1)Nc2cc(ccc2C(=O)N3CCC(CC3)CCN4CCCC4)C(=O)N5CCC(CC5)CCN6CCCC6" # 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 6P9 "SYSTEMATIC NAME" ACDLabs 12.01 "[2-(phenylamino)-1,4-phenylene]bis({4-[2-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}methanone)" 6P9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "[3-phenylazanyl-4-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]carbonyl-phenyl]-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-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 6P9 "Create component" 2016-05-18 PDBJ 6P9 "Initial release" 2017-05-10 RCSB #