data_FFH # _chem_comp.id FFH _chem_comp.name "3-[2-[2-[2-[2-(aminomethyloxy)ethoxy]ethoxy]ethoxy]ethoxy]-~{N}-[4-[4-[(4-sulfamoylphenyl)carbamoylamino]phenoxy]butyl]propanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C29 H45 N5 O10 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-06-27 _chem_comp.pdbx_modified_date 2019-05-03 _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 655.760 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FFH _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 6GXE _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 FFH C1 C1 C 0 1 Y N N 15.028 5.230 15.789 -10.289 2.700 0.554 C1 FFH 1 FFH C2 C2 C 0 1 Y N N 17.205 4.244 15.695 -12.221 1.991 -0.674 C2 FFH 2 FFH C4 C3 C 0 1 Y N N 16.840 6.490 14.729 -10.737 0.362 0.269 C4 FFH 3 FFH C9 C4 C 0 1 N N N 17.427 9.000 14.058 -9.095 -1.342 0.522 C9 FFH 4 FFH C11 C5 C 0 1 Y N N 19.793 10.234 13.843 -7.419 -3.014 0.771 C11 FFH 5 FFH C12 C6 C 0 1 Y N N 19.882 11.373 14.679 -7.066 -4.090 1.575 C12 FFH 6 FFH C13 C7 C 0 1 Y N N 21.102 12.046 14.786 -5.741 -4.459 1.692 C13 FFH 7 FFH C14 C8 C 0 1 Y N N 22.264 11.604 14.093 -4.762 -3.756 1.006 C14 FFH 8 FFH C16 C9 C 0 1 Y N N 20.966 9.822 13.180 -6.438 -2.311 0.084 C16 FFH 9 FFH O9 O1 O 0 1 N N N 16.505 9.702 14.574 -8.223 -0.499 0.430 O9 FFH 10 FFH N4 N1 N 0 1 N N N 17.451 7.590 14.043 -10.392 -0.975 0.497 N4 FFH 11 FFH C3 C10 C 0 1 Y N N 17.662 5.374 15.022 -11.883 0.671 -0.451 C3 FFH 12 FFH C C11 C 0 1 Y N N 15.862 4.128 16.087 -11.425 3.005 -0.173 C FFH 13 FFH S8 S1 S 0 1 N N N 15.327 2.730 16.891 -11.861 4.688 -0.459 S8 FFH 14 FFH N10 N2 N 0 1 N N N 15.897 1.486 16.168 -11.131 5.149 -1.872 N10 FFH 15 FFH O6 O2 O 0 1 N N N 13.878 2.758 16.753 -13.260 4.704 -0.706 O6 FFH 16 FFH O7 O3 O 0 1 N N N 15.841 2.816 18.226 -11.245 5.443 0.575 O7 FFH 17 FFH C5 C12 C 0 1 Y N N 15.501 6.376 15.141 -9.942 1.382 0.776 C5 FFH 18 FFH N9 N3 N 0 1 N N N 18.698 9.381 13.542 -8.764 -2.642 0.648 N9 FFH 19 FFH C15 C13 C 0 1 Y N N 22.177 10.482 13.286 -5.113 -2.682 0.202 C15 FFH 20 FFH O14 O4 O 0 1 N N N 23.422 12.350 14.270 -3.457 -4.120 1.121 O14 FFH 21 FFH H1 H1 H 0 1 N N N 13.987 5.185 16.072 -9.669 3.494 0.944 H1 FFH 22 FFH H2 H2 H 0 1 N N N 17.895 3.444 15.919 -13.108 2.233 -1.242 H2 FFH 23 FFH H3 H3 H 0 1 N N N 19.018 11.718 15.227 -7.829 -4.636 2.110 H3 FFH 24 FFH H4 H4 H 0 1 N N N 21.165 12.925 15.411 -5.467 -5.296 2.318 H4 FFH 25 FFH H5 H5 H 0 1 N N N 20.917 8.943 12.555 -6.711 -1.474 -0.542 H5 FFH 26 FFH H6 H6 H 0 1 N N N 18.084 7.258 13.344 -11.085 -1.638 0.638 H6 FFH 27 FFH H7 H7 H 0 1 N N N 18.695 5.401 14.708 -12.503 -0.120 -0.846 H7 FFH 28 FFH H8 H8 H 0 1 N N N 15.587 0.658 16.635 -11.543 5.825 -2.433 H8 FFH 29 FFH H9 H9 H 0 1 N N N 15.576 1.475 15.221 -10.291 4.744 -2.139 H9 FFH 30 FFH H10 H10 H 0 1 N N N 14.821 7.193 14.953 -9.054 1.144 1.343 H10 FFH 31 FFH H11 H11 H 0 1 N N N 18.878 8.888 12.691 -9.457 -3.320 0.653 H11 FFH 32 FFH H12 H12 H 0 1 N N N 23.043 10.127 12.747 -4.350 -2.135 -0.333 H12 FFH 33 FFH C6 C14 C 0 1 N N N ? ? ? -2.501 -3.352 0.387 C6 FFH 34 FFH C7 C15 C 0 1 N N N ? ? ? -1.098 -3.907 0.640 C7 FFH 35 FFH C8 C16 C 0 1 N N N ? ? ? -0.075 -3.085 -0.146 C8 FFH 36 FFH C10 C17 C 0 1 N N N ? ? ? 1.328 -3.639 0.107 C10 FFH 37 FFH N1 N4 N 0 1 N N N ? ? ? 2.308 -2.852 -0.646 N1 FFH 38 FFH C17 C18 C 0 1 N N N ? ? ? 3.618 -3.160 -0.575 C17 FFH 39 FFH O1 O5 O 0 1 N N N ? ? ? 3.986 -4.089 0.112 O1 FFH 40 FFH H13 H13 H 0 1 N N N ? ? ? -2.728 -3.412 -0.678 H13 FFH 41 FFH H14 H14 H 0 1 N N N ? ? ? -2.545 -2.312 0.710 H14 FFH 42 FFH H15 H15 H 0 1 N N N ? ? ? -0.871 -3.848 1.705 H15 FFH 43 FFH H16 H16 H 0 1 N N N ? ? ? -1.054 -4.947 0.317 H16 FFH 44 FFH H17 H17 H 0 1 N N N ? ? ? -0.302 -3.144 -1.211 H17 FFH 45 FFH H18 H18 H 0 1 N N N ? ? ? -0.119 -2.045 0.177 H18 FFH 46 FFH H19 H19 H 0 1 N N N ? ? ? 1.556 -3.580 1.172 H19 FFH 47 FFH H20 H20 H 0 1 N N N ? ? ? 1.372 -4.679 -0.216 H20 FFH 48 FFH H21 H21 H 0 1 N N N ? ? ? 2.013 -2.109 -1.195 H21 FFH 49 FFH C18 C19 C 0 1 N N N ? ? ? 4.626 -2.350 -1.349 C18 FFH 50 FFH C19 C20 C 0 1 N N N ? ? ? 6.029 -2.904 -1.096 C19 FFH 51 FFH O2 O6 O 0 1 N N N ? ? ? 6.984 -2.136 -1.831 O2 FFH 52 FFH C21 C21 C 0 1 N N N ? ? ? 8.334 -2.574 -1.663 C21 FFH 53 FFH C22 C22 C 0 1 N N N ? ? ? 9.265 -1.685 -2.490 C22 FFH 54 FFH O3 O7 O 0 1 N N N ? ? ? 9.233 -0.352 -1.975 O3 FFH 55 FFH C24 C24 C 0 1 N N N ? ? ? 10.072 0.564 -2.681 C24 FFH 56 FFH C25 C25 C 0 1 N N N ? ? ? 9.959 1.952 -2.046 C25 FFH 57 FFH O4 O8 O 0 1 N N N ? ? ? 10.478 1.911 -0.715 O4 FFH 58 FFH C27 C27 C 0 1 N N N ? ? ? 10.418 3.164 -0.030 C27 FFH 59 FFH C28 C28 C 0 1 N N N ? ? ? 10.997 3.003 1.377 C28 FFH 60 FFH O5 O9 O 0 1 N N N ? ? ? 12.388 2.687 1.287 O5 FFH 61 FFH C30 C30 C 0 1 N N N ? ? ? 13.028 2.515 2.552 C30 FFH 62 FFH C31 C31 C 0 1 N N N ? ? ? 14.506 2.182 2.335 C31 FFH 63 FFH O8 O10 O 0 1 N N N ? ? ? 15.161 3.297 1.728 O8 FFH 64 FFH C33 C33 C 0 1 N N N ? ? ? 16.553 3.089 1.481 C33 FFH 65 FFH N2 N5 N 0 1 N N N ? ? ? 16.720 2.297 0.255 N2 FFH 66 FFH H22 H22 H 0 1 N N N ? ? ? 4.398 -2.409 -2.414 H22 FFH 67 FFH H23 H23 H 0 1 N N N ? ? ? 4.582 -1.310 -1.026 H23 FFH 68 FFH H24 H24 H 0 1 N N N ? ? ? 6.256 -2.845 -0.032 H24 FFH 69 FFH H25 H25 H 0 1 N N N ? ? ? 6.073 -3.944 -1.420 H25 FFH 70 FFH H26 H26 H 0 1 N N N ? ? ? 8.609 -2.508 -0.610 H26 FFH 71 FFH H27 H27 H 0 1 N N N ? ? ? 8.426 -3.607 -1.998 H27 FFH 72 FFH H28 H28 H 0 1 N N N ? ? ? 10.282 -2.072 -2.433 H28 FFH 73 FFH H29 H29 H 0 1 N N N ? ? ? 8.935 -1.681 -3.529 H29 FFH 74 FFH H30 H30 H 0 1 N N N ? ? ? 11.106 0.224 -2.628 H30 FFH 75 FFH H31 H31 H 0 1 N N N ? ? ? 9.759 0.614 -3.723 H31 FFH 76 FFH H32 H32 H 0 1 N N N ? ? ? 10.529 2.669 -2.637 H32 FFH 77 FFH H33 H33 H 0 1 N N N ? ? ? 8.912 2.254 -2.019 H33 FFH 78 FFH H34 H34 H 0 1 N N N ? ? ? 10.998 3.906 -0.579 H34 FFH 79 FFH H35 H35 H 0 1 N N N ? ? ? 9.381 3.491 0.039 H35 FFH 80 FFH H36 H36 H 0 1 N N N ? ? ? 10.871 3.934 1.930 H36 FFH 81 FFH H37 H37 H 0 1 N N N ? ? ? 10.475 2.199 1.895 H37 FFH 82 FFH H38 H38 H 0 1 N N N ? ? ? 12.945 3.436 3.130 H38 FFH 83 FFH H39 H39 H 0 1 N N N ? ? ? 12.548 1.701 3.095 H39 FFH 84 FFH H40 H40 H 0 1 N N N ? ? ? 14.974 1.964 3.295 H40 FFH 85 FFH H41 H41 H 0 1 N N N ? ? ? 14.590 1.312 1.684 H41 FFH 86 FFH H42 H42 H 0 1 N N N ? ? ? 17.049 4.052 1.362 H42 FFH 87 FFH H43 H43 H 0 1 N N N ? ? ? 16.996 2.554 2.322 H43 FFH 88 FFH H44 H44 H 0 1 N N N ? ? ? 16.262 2.741 -0.527 H44 FFH 89 FFH H45 H45 H 0 1 N N N ? ? ? 17.696 2.136 0.058 H45 FFH 90 # # 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 FFH C16 C15 DOUB Y N 1 FFH C16 C11 SING Y N 2 FFH C15 C14 SING Y N 3 FFH N9 C11 SING N N 4 FFH N9 C9 SING N N 5 FFH C11 C12 DOUB Y N 6 FFH N4 C9 SING N N 7 FFH N4 C4 SING N N 8 FFH C9 O9 DOUB N N 9 FFH C14 O14 SING N N 10 FFH C14 C13 DOUB Y N 11 FFH C12 C13 SING Y N 12 FFH C4 C3 DOUB Y N 13 FFH C4 C5 SING Y N 14 FFH C3 C2 SING Y N 15 FFH C5 C1 DOUB Y N 16 FFH C2 C DOUB Y N 17 FFH C1 C SING Y N 18 FFH C S8 SING N N 19 FFH N10 S8 SING N N 20 FFH O6 S8 DOUB N N 21 FFH S8 O7 DOUB N N 22 FFH C1 H1 SING N N 23 FFH C2 H2 SING N N 24 FFH C12 H3 SING N N 25 FFH C13 H4 SING N N 26 FFH C16 H5 SING N N 27 FFH N4 H6 SING N N 28 FFH C3 H7 SING N N 29 FFH N10 H8 SING N N 30 FFH N10 H9 SING N N 31 FFH C5 H10 SING N N 32 FFH N9 H11 SING N N 33 FFH C15 H12 SING N N 34 FFH O14 C6 SING N N 35 FFH C6 C7 SING N N 36 FFH C7 C8 SING N N 37 FFH C8 C10 SING N N 38 FFH C10 N1 SING N N 39 FFH N1 C17 SING N N 40 FFH C17 O1 DOUB N N 41 FFH C6 H13 SING N N 42 FFH C6 H14 SING N N 43 FFH C7 H15 SING N N 44 FFH C7 H16 SING N N 45 FFH C8 H17 SING N N 46 FFH C8 H18 SING N N 47 FFH C10 H19 SING N N 48 FFH C10 H20 SING N N 49 FFH N1 H21 SING N N 50 FFH C17 C18 SING N N 51 FFH C18 C19 SING N N 52 FFH C19 O2 SING N N 53 FFH O2 C21 SING N N 54 FFH C21 C22 SING N N 55 FFH C22 O3 SING N N 56 FFH O3 C24 SING N N 57 FFH C24 C25 SING N N 58 FFH C25 O4 SING N N 59 FFH O4 C27 SING N N 60 FFH C27 C28 SING N N 61 FFH C28 O5 SING N N 62 FFH O5 C30 SING N N 63 FFH C30 C31 SING N N 64 FFH C31 O8 SING N N 65 FFH O8 C33 SING N N 66 FFH C33 N2 SING N N 67 FFH C18 H22 SING N N 68 FFH C18 H23 SING N N 69 FFH C19 H24 SING N N 70 FFH C19 H25 SING N N 71 FFH C21 H26 SING N N 72 FFH C21 H27 SING N N 73 FFH C22 H28 SING N N 74 FFH C22 H29 SING N N 75 FFH C24 H30 SING N N 76 FFH C24 H31 SING N N 77 FFH C25 H32 SING N N 78 FFH C25 H33 SING N N 79 FFH C27 H34 SING N N 80 FFH C27 H35 SING N N 81 FFH C28 H36 SING N N 82 FFH C28 H37 SING N N 83 FFH C30 H38 SING N N 84 FFH C30 H39 SING N N 85 FFH C31 H40 SING N N 86 FFH C31 H41 SING N N 87 FFH C33 H42 SING N N 88 FFH C33 H43 SING N N 89 FFH N2 H44 SING N N 90 FFH N2 H45 SING N N 91 # # 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 FFH InChI InChI 1.03 "InChI=1S/C29H45N5O10S/c30-23-43-22-21-42-20-19-41-18-17-40-16-15-39-14-11-28(35)32-12-1-2-13-44-26-7-3-24(4-8-26)33-29(36)34-25-5-9-27(10-6-25)45(31,37)38/h3-10H,1-2,11-23,30H2,(H,32,35)(H2,31,37,38)(H2,33,34,36)" FFH InChIKey InChI 1.03 UDWQBPJNUHSQMR-UHFFFAOYSA-N FFH SMILES_CANONICAL CACTVS 3.385 "NCOCCOCCOCCOCCOCCC(=O)NCCCCOc1ccc(NC(=O)Nc2ccc(cc2)[S](N)(=O)=O)cc1" FFH SMILES CACTVS 3.385 "NCOCCOCCOCCOCCOCCC(=O)NCCCCOc1ccc(NC(=O)Nc2ccc(cc2)[S](N)(=O)=O)cc1" FFH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1NC(=O)Nc2ccc(cc2)S(=O)(=O)N)OCCCCNC(=O)CCOCCOCCOCCOCCOCN" FFH SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1NC(=O)Nc2ccc(cc2)S(=O)(=O)N)OCCCCNC(=O)CCOCCOCCOCCOCCOCN" # _pdbx_chem_comp_identifier.comp_id FFH _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "3-[2-[2-[2-[2-(aminomethyloxy)ethoxy]ethoxy]ethoxy]ethoxy]-~{N}-[4-[4-[(4-sulfamoylphenyl)carbamoylamino]phenoxy]butyl]propanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site FFH "Create component" 2018-06-27 EBI FFH "Initial release" 2019-05-08 RCSB ##