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 
# 
