data_F65
# 
_chem_comp.id                                    F65 
_chem_comp.name                                  "methyl 4-(azepan-1-yl)-3-[[4-[4-(1-methylpiperidin-4-yl)butyl]phenyl]sulfonylamino]benzoate" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C30 H43 N3 O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2018-06-01 
_chem_comp.pdbx_modified_date                    2018-09-21 
_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                        541.745 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     F65 
_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        6GNS 
_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 
F65 C4  C1  C 0 1 Y N N 26.708 6.163  17.523 -4.142 -2.175 -1.752 C4  F65 1  
F65 C14 C2  C 0 1 Y N N 28.021 6.599  12.232 -1.039 0.489  1.635  C14 F65 2  
F65 C5  C3  C 0 1 Y N N 26.772 7.570  17.509 -4.442 -0.845 -1.956 C5  F65 3  
F65 C6  C4  C 0 1 Y N N 27.178 8.290  16.378 -4.325 0.064  -0.911 C6  F65 4  
F65 C11 C5  C 0 1 N N N 28.487 11.851 16.489 -3.833 3.507  -0.223 C11 F65 5  
F65 C7  C6  C 0 1 N N N 26.054 10.450 16.806 -5.347 1.594  -2.401 C7  F65 6  
F65 C8  C7  C 0 1 N N N 26.262 10.788 18.288 -5.448 3.068  -2.834 C8  F65 7  
F65 C9  C8  C 0 1 N N N 27.689 10.918 18.764 -5.777 3.993  -1.693 C9  F65 8  
F65 C10 C9  C 0 1 N N N 28.412 12.017 18.028 -4.459 4.511  -1.074 C10 F65 9  
F65 C12 C10 C 0 1 N N N 28.422 10.427 15.917 -3.450 2.230  -0.994 C12 F65 10 
F65 C13 C11 C 0 1 Y N N 27.544 7.536  15.265 -3.902 -0.367 0.350  C13 F65 11 
F65 N1  N1  N 0 1 N N N 27.212 9.720  16.356 -4.629 1.407  -1.122 N1  F65 12 
F65 N2  N2  N 0 1 N N N 28.030 8.285  14.226 -3.780 0.552  1.400  N2  F65 13 
F65 C3  C12 C 0 1 Y N N 27.077 5.441  16.409 -3.725 -2.613 -0.493 C3  F65 14 
F65 N3  N3  N 0 1 N N N 22.341 -1.305 8.815  10.193 -0.527 -0.728 N3  F65 15 
F65 O2  O1  O 0 1 N N N 26.523 3.232  17.251 -3.047 -4.417 0.822  O2  F65 16 
F65 C2  C13 C 0 1 N N N 27.098 3.929  16.421 -3.409 -4.036 -0.274 C2  F65 17 
F65 O1  O2  O 0 1 N N N 27.898 3.281  15.432 -3.523 -4.916 -1.289 O1  F65 18 
F65 C1  C14 C 0 1 N N N 27.903 1.856  15.451 -3.196 -6.301 -1.001 C1  F65 19 
F65 C30 C15 C 0 1 Y N N 27.535 6.121  15.326 -3.601 -1.699 0.559  C30 F65 20 
F65 S   S1  S 0 1 N N N 28.139 8.170  12.720 -2.564 0.383  2.511  S   F65 21 
F65 O4  O3  O 0 1 N N N 26.709 8.523  12.736 -2.653 -0.947 3.003  O4  F65 22 
F65 O3  O4  O 0 1 N N N 28.832 9.110  11.907 -2.625 1.528  3.350  O3  F65 23 
F65 C15 C16 C 0 1 Y N N 29.174 5.854  12.053 -0.428 1.716  1.457  C15 F65 24 
F65 C16 C17 C 0 1 Y N N 29.098 4.518  11.702 0.769  1.798  0.769  C16 F65 25 
F65 C17 C18 C 0 1 Y N N 27.853 3.903  11.587 1.354  0.654  0.259  C17 F65 26 
F65 C28 C19 C 0 1 Y N N 26.689 4.609  11.820 0.742  -0.573 0.438  C28 F65 27 
F65 C29 C20 C 0 1 Y N N 26.772 5.961  12.121 -0.451 -0.656 1.130  C29 F65 28 
F65 C18 C21 C 0 1 N N N 27.784 2.428  11.239 2.657  0.745  -0.491 C18 F65 29 
F65 C19 C22 C 0 1 N N N 27.905 2.168  9.749  3.822  0.595  0.489  C19 F65 30 
F65 C20 C23 C 0 1 N N N 26.548 1.838  9.210  5.145  0.687  -0.273 C20 F65 31 
F65 C21 C24 C 0 1 N N N 26.179 0.410  9.582  6.310  0.537  0.708  C21 F65 32 
F65 C22 C25 C 0 1 N N N 24.965 -0.045 8.829  7.634  0.628  -0.054 C22 F65 33 
F65 C23 C26 C 0 1 N N N 23.742 0.651  9.411  7.760  -0.564 -1.006 C23 F65 34 
F65 C24 C27 C 0 1 N N N 22.490 0.153  8.735  9.111  -0.500 -1.720 C24 F65 35 
F65 C25 C28 C 0 1 N N N 21.054 -1.744 8.232  11.506 -0.606 -1.381 C25 F65 36 
F65 C26 C29 C 0 1 N N N 23.508 -2.030 8.289  10.120 0.634  0.169  C26 F65 37 
F65 C27 C30 C 0 1 N N N 24.810 -1.538 8.944  8.799  0.604  0.939  C27 F65 38 
F65 H1  H1  H 0 1 N N N 26.369 5.648  18.410 -4.233 -2.879 -2.566 H1  F65 39 
F65 H2  H2  H 0 1 N N N 26.498 8.113  18.402 -4.768 -0.509 -2.929 H2  F65 40 
F65 H3  H3  H 0 1 N N N 29.437 12.294 16.157 -2.933 3.933  0.221  H3  F65 41 
F65 H4  H4  H 0 1 N N N 27.648 12.416 16.057 -4.525 3.240  0.576  H4  F65 42 
F65 H5  H5  H 0 1 N N N 25.945 11.376 16.222 -6.354 1.190  -2.299 H5  F65 43 
F65 H6  H6  H 0 1 N N N 25.152 9.832  16.686 -4.825 1.036  -3.178 H6  F65 44 
F65 H7  H7  H 0 1 N N N 25.757 11.745 18.485 -4.496 3.372  -3.269 H7  F65 45 
F65 H8  H8  H 0 1 N N N 25.785 9.993  18.880 -6.224 3.158  -3.594 H8  F65 46 
F65 H9  H9  H 0 1 N N N 28.213 9.966  18.592 -6.363 4.835  -2.063 H9  F65 47 
F65 H10 H10 H 0 1 N N N 27.689 11.147 19.840 -6.349 3.453  -0.939 H10 F65 48 
F65 H11 H11 H 0 1 N N N 29.441 12.064 18.414 -4.671 5.400  -0.480 H11 F65 49 
F65 H12 H12 H 0 1 N N N 27.896 12.965 18.242 -3.771 4.778  -1.876 H12 F65 50 
F65 H13 H13 H 0 1 N N N 29.305 9.866  16.256 -3.079 2.496  -1.984 H13 F65 51 
F65 H14 H14 H 0 1 N N N 28.423 10.484 14.818 -2.680 1.687  -0.446 H14 F65 52 
F65 H15 H15 H 0 1 N N N 28.984 8.421  14.495 -4.408 1.288  1.476  H15 F65 53 
F65 H17 H17 H 0 1 N N N 28.552 1.480  14.646 -3.853 -6.674 -0.215 H17 F65 54 
F65 H18 H18 H 0 1 N N N 28.282 1.504  16.422 -3.329 -6.900 -1.901 H18 F65 55 
F65 H19 H19 H 0 1 N N N 26.879 1.484  15.300 -2.159 -6.368 -0.669 H19 F65 56 
F65 H20 H20 H 0 1 N N N 27.906 5.562  14.480 -3.274 -2.033 1.532  H20 F65 57 
F65 H21 H21 H 0 1 N N N 30.139 6.319  12.188 -0.885 2.609  1.855  H21 F65 58 
F65 H22 H22 H 0 1 N N N 30.000 3.954  11.518 1.246  2.757  0.630  H22 F65 59 
F65 H23 H23 H 0 1 N N N 25.729 4.116  11.769 1.199  -1.467 0.039  H23 F65 60 
F65 H24 H24 H 0 1 N N N 25.867 6.530  12.272 -0.929 -1.615 1.269  H24 F65 61 
F65 H25 H25 H 0 1 N N N 26.820 2.030  11.588 2.704  -0.051 -1.235 H25 F65 62 
F65 H26 H26 H 0 1 N N N 28.604 1.907  11.754 2.724  1.712  -0.989 H26 F65 63 
F65 H27 H27 H 0 1 N N N 28.588 1.324  9.574  3.775  1.390  1.233  H27 F65 64 
F65 H28 H28 H 0 1 N N N 28.295 3.066  9.247  3.756  -0.373 0.987  H28 F65 65 
F65 H29 H29 H 0 1 N N N 26.555 1.940  8.115  5.192  -0.109 -1.017 H29 F65 66 
F65 H30 H30 H 0 1 N N N 25.807 2.530  9.637  5.212  1.654  -0.770 H30 F65 67 
F65 H31 H31 H 0 1 N N N 25.972 0.362  10.661 6.263  1.332  1.452  H31 F65 68 
F65 H32 H32 H 0 1 N N N 27.022 -0.254 9.340  6.244  -0.431 1.206  H32 F65 69 
F65 H33 H33 H 0 1 N N N 25.067 0.231  7.769  7.662  1.556  -0.626 H33 F65 70 
F65 H34 H34 H 0 1 N N N 23.832 1.736  9.255  7.692  -1.492 -0.438 H34 F65 71 
F65 H35 H35 H 0 1 N N N 23.682 0.440  10.489 6.956  -0.529 -1.742 H35 F65 72 
F65 H36 H36 H 0 1 N N N 22.523 0.445  7.675  9.173  0.422  -2.299 H36 F65 73 
F65 H37 H37 H 0 1 N N N 21.620 0.622  9.218  9.210  -1.355 -2.389 H37 F65 74 
F65 H38 H38 H 0 1 N N N 20.233 -1.159 8.672  11.644 0.263  -2.025 H38 F65 75 
F65 H39 H39 H 0 1 N N N 21.073 -1.588 7.143  12.289 -0.624 -0.623 H39 F65 76 
F65 H40 H40 H 0 1 N N N 20.900 -2.812 8.447  11.559 -1.515 -1.981 H40 F65 77 
F65 H41 H41 H 0 1 N N N 23.386 -3.104 8.495  10.952 0.603  0.872  H41 F65 78 
F65 H42 H42 H 0 1 N N N 23.570 -1.870 7.202  10.177 1.551  -0.419 H42 F65 79 
F65 H43 H43 H 0 1 N N N 24.799 -1.814 10.009 8.738  1.474  1.593  H43 F65 80 
F65 H44 H44 H 0 1 N N N 25.663 -2.024 8.448  8.748  -0.306 1.538  H44 F65 81 
# 
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 
F65 C25 N3  SING N N 1  
F65 C26 N3  SING N N 2  
F65 C26 C27 SING N N 3  
F65 C24 N3  SING N N 4  
F65 C24 C23 SING N N 5  
F65 C22 C27 SING N N 6  
F65 C22 C23 SING N N 7  
F65 C22 C21 SING N N 8  
F65 C20 C21 SING N N 9  
F65 C20 C19 SING N N 10 
F65 C19 C18 SING N N 11 
F65 C18 C17 SING N N 12 
F65 C17 C16 DOUB Y N 13 
F65 C17 C28 SING Y N 14 
F65 C16 C15 SING Y N 15 
F65 C28 C29 DOUB Y N 16 
F65 O3  S   DOUB N N 17 
F65 C15 C14 DOUB Y N 18 
F65 C29 C14 SING Y N 19 
F65 C14 S   SING N N 20 
F65 S   O4  DOUB N N 21 
F65 S   N2  SING N N 22 
F65 N2  C13 SING N N 23 
F65 C13 C30 DOUB Y N 24 
F65 C13 C6  SING Y N 25 
F65 C30 C3  SING Y N 26 
F65 O1  C1  SING N N 27 
F65 O1  C2  SING N N 28 
F65 C12 N1  SING N N 29 
F65 C12 C11 SING N N 30 
F65 N1  C6  SING N N 31 
F65 N1  C7  SING N N 32 
F65 C6  C5  DOUB Y N 33 
F65 C3  C2  SING N N 34 
F65 C3  C4  DOUB Y N 35 
F65 C2  O2  DOUB N N 36 
F65 C11 C10 SING N N 37 
F65 C7  C8  SING N N 38 
F65 C5  C4  SING Y N 39 
F65 C10 C9  SING N N 40 
F65 C8  C9  SING N N 41 
F65 C4  H1  SING N N 42 
F65 C5  H2  SING N N 43 
F65 C11 H3  SING N N 44 
F65 C11 H4  SING N N 45 
F65 C7  H5  SING N N 46 
F65 C7  H6  SING N N 47 
F65 C8  H7  SING N N 48 
F65 C8  H8  SING N N 49 
F65 C9  H9  SING N N 50 
F65 C9  H10 SING N N 51 
F65 C10 H11 SING N N 52 
F65 C10 H12 SING N N 53 
F65 C12 H13 SING N N 54 
F65 C12 H14 SING N N 55 
F65 N2  H15 SING N N 56 
F65 C1  H17 SING N N 57 
F65 C1  H18 SING N N 58 
F65 C1  H19 SING N N 59 
F65 C30 H20 SING N N 60 
F65 C15 H21 SING N N 61 
F65 C16 H22 SING N N 62 
F65 C28 H23 SING N N 63 
F65 C29 H24 SING N N 64 
F65 C18 H25 SING N N 65 
F65 C18 H26 SING N N 66 
F65 C19 H27 SING N N 67 
F65 C19 H28 SING N N 68 
F65 C20 H29 SING N N 69 
F65 C20 H30 SING N N 70 
F65 C21 H31 SING N N 71 
F65 C21 H32 SING N N 72 
F65 C22 H33 SING N N 73 
F65 C23 H34 SING N N 74 
F65 C23 H35 SING N N 75 
F65 C24 H36 SING N N 76 
F65 C24 H37 SING N N 77 
F65 C25 H38 SING N N 78 
F65 C25 H39 SING N N 79 
F65 C25 H40 SING N N 80 
F65 C26 H41 SING N N 81 
F65 C26 H42 SING N N 82 
F65 C27 H43 SING N N 83 
F65 C27 H44 SING N N 84 
# 
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 
F65 InChI            InChI                1.03  "InChI=1S/C30H43N3O4S/c1-32-21-17-25(18-22-32)10-6-5-9-24-11-14-27(15-12-24)38(35,36)31-28-23-26(30(34)37-2)13-16-29(28)33-19-7-3-4-8-20-33/h11-16,23,25,31H,3-10,17-22H2,1-2H3" 
F65 InChIKey         InChI                1.03  HLBWOHTYZSIRPE-UHFFFAOYSA-N                                                                                                                                                      
F65 SMILES_CANONICAL CACTVS               3.385 "COC(=O)c1ccc(N2CCCCCC2)c(N[S](=O)(=O)c3ccc(CCCCC4CCN(C)CC4)cc3)c1"                                                                                                              
F65 SMILES           CACTVS               3.385 "COC(=O)c1ccc(N2CCCCCC2)c(N[S](=O)(=O)c3ccc(CCCCC4CCN(C)CC4)cc3)c1"                                                                                                              
F65 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CN1CCC(CC1)CCCCc2ccc(cc2)S(=O)(=O)Nc3cc(ccc3N4CCCCCC4)C(=O)OC"                                                                                                                  
F65 SMILES           "OpenEye OEToolkits" 2.0.6 "CN1CCC(CC1)CCCCc2ccc(cc2)S(=O)(=O)Nc3cc(ccc3N4CCCCCC4)C(=O)OC"                                                                                                                  
# 
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 
F65 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "methyl 4-(azepan-1-yl)-3-[[4-[4-(1-methylpiperidin-4-yl)butyl]phenyl]sulfonylamino]benzoate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
F65 "Create component" 2018-06-01 EBI  
F65 "Initial release"  2018-09-26 RCSB 
# 
