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 #