data_HUQ # _chem_comp.id HUQ _chem_comp.name "butyl-[(2~{S})-1-(2-cycloheptylethylamino)-3-(1~{H}-indol-3-yl)-1-oxidanylidene-propan-2-yl]-dimethyl-azanium" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H42 N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2018-12-19 _chem_comp.pdbx_modified_date 2019-03-22 _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 412.631 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HUQ _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 6QAB _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 HUQ C01 C1 C 0 1 N N N 49.881 16.296 85.723 -4.134 -3.898 -0.725 C01 HUQ 1 HUQ C02 C2 C 0 1 N N N 49.166 16.930 86.918 -4.229 -2.680 0.196 C02 HUQ 2 HUQ C03 C3 C 0 1 N N N 48.084 16.033 87.540 -2.823 -2.164 0.506 C03 HUQ 3 HUQ C04 C4 C 0 1 N N N 46.817 16.815 87.928 -2.922 -0.870 1.318 C04 HUQ 4 HUQ C06 C5 C 0 1 N N N 45.973 14.488 88.560 -1.667 0.841 2.436 C06 HUQ 5 HUQ C07 C6 C 0 1 N N N 45.881 16.378 90.228 -0.946 -1.444 2.550 C07 HUQ 6 HUQ C08 C7 C 0 1 N N S 44.325 16.315 88.216 -0.764 -0.231 0.489 C08 HUQ 7 HUQ C09 C8 C 0 1 N N N 44.228 17.823 87.768 0.671 0.010 0.880 C09 HUQ 8 HUQ C11 C9 C 0 1 N N N 43.743 19.598 86.021 3.063 -0.153 0.443 C11 HUQ 9 HUQ C12 C10 C 0 1 N N N 42.361 19.827 85.340 3.987 -0.694 -0.650 C12 HUQ 10 HUQ C13 C11 C 0 1 N N N 41.397 20.801 86.048 5.444 -0.450 -0.253 C13 HUQ 11 HUQ C14 C12 C 0 1 N N N 42.176 22.096 86.411 6.312 -1.073 -1.240 C14 HUQ 12 HUQ C15 C13 C 0 1 N N N 42.329 23.142 85.303 7.806 -0.933 -0.883 C15 HUQ 13 HUQ C16 C14 C 0 1 N N N 41.201 24.199 85.305 8.265 0.444 -1.279 C16 HUQ 14 HUQ C17 C15 C 0 1 N N N 39.881 23.669 84.757 8.186 1.450 -0.115 C17 HUQ 15 HUQ C18 C16 C 0 1 N N N 39.386 22.415 85.479 6.899 1.299 0.719 C18 HUQ 16 HUQ C19 C17 C 0 1 N N N 40.153 21.110 85.144 5.682 1.070 -0.137 C19 HUQ 17 HUQ C21 C18 C 0 1 N N N 43.177 15.866 89.185 -1.290 0.978 -0.288 C21 HUQ 18 HUQ C22 C19 C 0 1 Y N N 41.860 16.102 88.541 -2.617 0.633 -0.915 C22 HUQ 19 HUQ C23 C20 C 0 1 Y N N 41.147 17.331 88.632 -2.845 -0.329 -1.822 C23 HUQ 20 HUQ C25 C21 C 0 1 Y N N 39.908 15.953 87.274 -4.847 0.621 -1.453 C25 HUQ 21 HUQ C26 C22 C 0 1 Y N N 41.067 15.250 87.661 -3.903 1.281 -0.645 C26 HUQ 22 HUQ C27 C23 C 0 1 Y N N 41.251 13.922 87.189 -4.308 2.322 0.191 C27 HUQ 23 HUQ C28 C24 C 0 1 Y N N 40.283 13.340 86.351 -5.622 2.697 0.220 C28 HUQ 24 HUQ C29 C25 C 0 1 Y N N 39.120 14.051 85.974 -6.557 2.050 -0.574 C29 HUQ 25 HUQ C30 C26 C 0 1 Y N N 38.902 15.364 86.422 -6.179 1.019 -1.407 C30 HUQ 26 HUQ N05 N1 N 1 1 N N N 45.750 15.995 88.748 -1.575 -0.426 1.698 N05 HUQ 27 HUQ N10 N2 N 0 1 N N N 43.887 18.213 86.498 1.668 -0.387 0.063 N10 HUQ 28 HUQ N24 N3 N 0 1 Y N N 39.973 17.208 87.868 -4.171 -0.348 -2.160 N24 HUQ 29 HUQ O20 O1 O 0 1 N N N 44.422 18.683 88.668 0.930 0.560 1.929 O20 HUQ 30 HUQ H1 H1 H 0 1 N N N 50.637 16.994 85.334 -5.135 -4.266 -0.946 H1 HUQ 31 HUQ H2 H2 H 0 1 N N N 50.372 15.365 86.042 -3.638 -3.614 -1.653 H2 HUQ 32 HUQ H3 H3 H 0 1 N N N 49.148 16.073 84.934 -3.559 -4.682 -0.231 H3 HUQ 33 HUQ H4 H4 H 0 1 N N N 49.916 17.156 87.691 -4.804 -1.896 -0.298 H4 HUQ 34 HUQ H5 H5 H 0 1 N N N 48.692 17.864 86.583 -4.725 -2.964 1.124 H5 HUQ 35 HUQ H6 H6 H 0 1 N N N 47.809 15.256 86.811 -2.280 -2.913 1.082 H6 HUQ 36 HUQ H7 H7 H 0 1 N N N 48.496 15.559 88.443 -2.294 -1.967 -0.426 H7 HUQ 37 HUQ H8 H8 H 0 1 N N N 47.123 17.679 88.536 -3.402 -0.099 0.715 H8 HUQ 38 HUQ H9 H9 H 0 1 N N N 46.338 17.168 87.003 -3.513 -1.050 2.216 H9 HUQ 39 HUQ H10 H10 H 0 1 N N N 45.221 13.931 89.138 -2.232 0.686 3.355 H10 HUQ 40 HUQ H11 H11 H 0 1 N N N 45.878 14.234 87.494 -0.664 1.192 2.681 H11 HUQ 41 HUQ H12 H12 H 0 1 N N N 46.980 14.220 88.913 -2.172 1.584 1.820 H12 HUQ 42 HUQ H13 H13 H 0 1 N N N 45.144 15.816 90.819 -0.731 -2.333 1.956 H13 HUQ 43 HUQ H14 H14 H 0 1 N N N 46.895 16.137 90.581 -0.018 -1.050 2.963 H14 HUQ 44 HUQ H15 H15 H 0 1 N N N 45.699 17.457 90.345 -1.623 -1.706 3.363 H15 HUQ 45 HUQ H16 H16 H 0 1 N N N 44.199 15.719 87.300 -0.826 -1.120 -0.138 H16 HUQ 46 HUQ H17 H17 H 0 1 N N N 44.540 19.810 85.293 3.274 -0.663 1.383 H17 HUQ 47 HUQ H18 H18 H 0 1 N N N 43.837 20.282 86.877 3.232 0.917 0.565 H18 HUQ 48 HUQ H19 H19 H 0 1 N N N 42.548 20.218 84.329 3.818 -1.764 -0.771 H19 HUQ 49 HUQ H20 H20 H 0 1 N N N 41.858 18.851 85.269 3.776 -0.184 -1.590 H20 HUQ 50 HUQ H21 H21 H 0 1 N N N 41.042 20.333 86.978 5.627 -0.910 0.718 H21 HUQ 51 HUQ H22 H22 H 0 1 N N N 43.186 21.799 86.730 6.064 -2.132 -1.310 H22 HUQ 52 HUQ H23 H23 H 0 1 N N N 41.652 22.575 87.251 6.138 -0.606 -2.210 H23 HUQ 53 HUQ H24 H24 H 0 1 N N N 42.323 22.626 84.332 7.940 -1.068 0.191 H24 HUQ 54 HUQ H25 H25 H 0 1 N N N 43.291 23.657 85.439 8.384 -1.681 -1.424 H25 HUQ 55 HUQ H26 H26 H 0 1 N N N 41.519 25.051 84.687 9.297 0.386 -1.625 H26 HUQ 56 HUQ H27 H27 H 0 1 N N N 41.040 24.536 86.339 7.639 0.803 -2.096 H27 HUQ 57 HUQ H28 H28 H 0 1 N N N 39.119 24.455 84.861 9.046 1.302 0.537 H28 HUQ 58 HUQ H29 H29 H 0 1 N N N 40.017 23.428 83.692 8.225 2.461 -0.521 H29 HUQ 59 HUQ H30 H30 H 0 1 N N N 39.471 22.591 86.562 7.016 0.455 1.398 H30 HUQ 60 HUQ H31 H31 H 0 1 N N N 38.329 22.265 85.214 6.750 2.205 1.305 H31 HUQ 61 HUQ H32 H32 H 0 1 N N N 39.449 20.270 85.239 5.847 1.491 -1.128 H32 HUQ 62 HUQ H33 H33 H 0 1 N N N 40.501 21.180 84.103 4.815 1.542 0.326 H33 HUQ 63 HUQ H34 H34 H 0 1 N N N 43.287 14.795 89.411 -1.418 1.820 0.392 H34 HUQ 64 HUQ H35 H35 H 0 1 N N N 43.238 16.446 90.118 -0.578 1.246 -1.069 H35 HUQ 65 HUQ H36 H36 H 0 1 N N N 41.454 18.204 89.189 -2.093 -0.991 -2.227 H36 HUQ 66 HUQ H37 H37 H 0 1 N N N 42.130 13.362 87.473 -3.586 2.830 0.813 H37 HUQ 67 HUQ H38 H38 H 0 1 N N N 40.430 12.333 85.989 -5.935 3.503 0.867 H38 HUQ 68 HUQ H39 H39 H 0 1 N N N 38.390 13.578 85.333 -7.592 2.357 -0.540 H39 HUQ 69 HUQ H40 H40 H 0 1 N N N 38.015 15.912 86.140 -6.915 0.521 -2.022 H40 HUQ 70 HUQ H41 H41 H 0 1 N N N 43.720 17.486 85.832 1.461 -0.827 -0.776 H41 HUQ 71 HUQ H42 H42 H 0 1 N N N 39.282 17.923 87.766 -4.576 -0.957 -2.797 H42 HUQ 72 # # 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 HUQ C17 C16 SING N N 1 HUQ C17 C18 SING N N 2 HUQ C19 C18 SING N N 3 HUQ C19 C13 SING N N 4 HUQ C15 C16 SING N N 5 HUQ C15 C14 SING N N 6 HUQ C12 C11 SING N N 7 HUQ C12 C13 SING N N 8 HUQ C01 C02 SING N N 9 HUQ C29 C28 DOUB Y N 10 HUQ C29 C30 SING Y N 11 HUQ C11 N10 SING N N 12 HUQ C13 C14 SING N N 13 HUQ C28 C27 SING Y N 14 HUQ C30 C25 DOUB Y N 15 HUQ N10 C09 SING N N 16 HUQ C02 C03 SING N N 17 HUQ C27 C26 DOUB Y N 18 HUQ C25 C26 SING Y N 19 HUQ C25 N24 SING Y N 20 HUQ C03 C04 SING N N 21 HUQ C26 C22 SING Y N 22 HUQ C09 C08 SING N N 23 HUQ C09 O20 DOUB N N 24 HUQ N24 C23 SING Y N 25 HUQ C04 N05 SING N N 26 HUQ C08 N05 SING N N 27 HUQ C08 C21 SING N N 28 HUQ C22 C23 DOUB Y N 29 HUQ C22 C21 SING N N 30 HUQ C06 N05 SING N N 31 HUQ N05 C07 SING N N 32 HUQ C01 H1 SING N N 33 HUQ C01 H2 SING N N 34 HUQ C01 H3 SING N N 35 HUQ C02 H4 SING N N 36 HUQ C02 H5 SING N N 37 HUQ C03 H6 SING N N 38 HUQ C03 H7 SING N N 39 HUQ C04 H8 SING N N 40 HUQ C04 H9 SING N N 41 HUQ C06 H10 SING N N 42 HUQ C06 H11 SING N N 43 HUQ C06 H12 SING N N 44 HUQ C07 H13 SING N N 45 HUQ C07 H14 SING N N 46 HUQ C07 H15 SING N N 47 HUQ C08 H16 SING N N 48 HUQ C11 H17 SING N N 49 HUQ C11 H18 SING N N 50 HUQ C12 H19 SING N N 51 HUQ C12 H20 SING N N 52 HUQ C13 H21 SING N N 53 HUQ C14 H22 SING N N 54 HUQ C14 H23 SING N N 55 HUQ C15 H24 SING N N 56 HUQ C15 H25 SING N N 57 HUQ C16 H26 SING N N 58 HUQ C16 H27 SING N N 59 HUQ C17 H28 SING N N 60 HUQ C17 H29 SING N N 61 HUQ C18 H30 SING N N 62 HUQ C18 H31 SING N N 63 HUQ C19 H32 SING N N 64 HUQ C19 H33 SING N N 65 HUQ C21 H34 SING N N 66 HUQ C21 H35 SING N N 67 HUQ C23 H36 SING N N 68 HUQ C27 H37 SING N N 69 HUQ C28 H38 SING N N 70 HUQ C29 H39 SING N N 71 HUQ C30 H40 SING N N 72 HUQ N10 H41 SING N N 73 HUQ N24 H42 SING N N 74 # # 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 HUQ InChI InChI 1.03 "InChI=1S/C26H41N3O/c1-4-5-18-29(2,3)25(19-22-20-28-24-15-11-10-14-23(22)24)26(30)27-17-16-21-12-8-6-7-9-13-21/h10-11,14-15,20-21,25,28H,4-9,12-13,16-19H2,1-3H3/p+1/t25-/m0/s1" HUQ InChIKey InChI 1.03 KYGLOTKSZWORPK-VWLOTQADSA-O HUQ SMILES_CANONICAL CACTVS 3.385 "CCCC[N+](C)(C)[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCC3CCCCCC3" HUQ SMILES CACTVS 3.385 "CCCC[N+](C)(C)[CH](Cc1c[nH]c2ccccc12)C(=O)NCCC3CCCCCC3" HUQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCCC[N+](C)(C)[C@@H](Cc1c[nH]c2c1cccc2)C(=O)NCCC3CCCCCC3" HUQ SMILES "OpenEye OEToolkits" 2.0.6 "CCCC[N+](C)(C)C(Cc1c[nH]c2c1cccc2)C(=O)NCCC3CCCCCC3" # _pdbx_chem_comp_identifier.comp_id HUQ _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 "butyl-[(2~{S})-1-(2-cycloheptylethylamino)-3-(1~{H}-indol-3-yl)-1-oxidanylidene-propan-2-yl]-dimethyl-azanium" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HUQ "Create component" 2018-12-19 EBI HUQ "Initial release" 2019-03-27 RCSB ##