data_HUK # _chem_comp.id HUK _chem_comp.name "butyl-[(2~{S})-1-[2-cycloheptylethyl(methyl)azaniumyl]-3-(1~{H}-indol-3-yl)propan-2-yl]-methyl-azanium" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H45 N3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 2 _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 399.656 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HUK _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 6QAE _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 HUK C10 C1 C 0 1 N N N 134.419 108.397 41.078 -1.453 -1.423 -2.062 C10 HUK 1 HUK C12 C2 C 0 1 N N N 132.698 110.659 41.344 -3.825 -1.018 -0.445 C12 HUK 2 HUK C13 C3 C 0 1 N N N 132.065 111.670 42.366 -5.188 -0.344 -0.277 C13 HUK 3 HUK C14 C4 C 0 1 N N N 132.754 113.051 42.277 -6.216 -1.371 -0.203 C14 HUK 4 HUK C15 C5 C 0 1 N N N 132.182 114.087 43.252 -7.635 -0.776 -0.099 C15 HUK 5 HUK C16 C6 C 0 1 N N N 130.957 114.837 42.738 -7.878 -0.364 1.328 C16 HUK 6 HUK C17 C7 C 0 1 N N N 129.642 114.076 42.927 -7.547 1.120 1.577 C17 HUK 7 HUK C20 C8 C 0 1 N N N 136.655 111.693 38.754 1.230 -0.879 0.415 C20 HUK 8 HUK C22 C9 C 0 1 Y N N 139.129 111.441 39.296 2.659 -2.950 0.033 C22 HUK 9 HUK C24 C10 C 0 1 Y N N 139.501 113.135 40.748 4.734 -2.236 0.515 C24 HUK 10 HUK C28 C11 C 0 1 Y N N 139.305 115.014 42.174 6.560 -0.825 1.157 C28 HUK 11 HUK C26 C12 C 0 1 Y N N 137.352 114.201 40.941 4.349 0.085 1.109 C26 HUK 12 HUK C25 C13 C 0 1 Y N N 138.126 113.175 40.364 3.854 -1.153 0.697 C25 HUK 13 HUK C18 C14 C 0 1 N N N 129.803 112.589 43.236 -6.251 1.569 0.876 C18 HUK 14 HUK C01 C15 C 0 1 N N N 135.475 105.857 35.603 3.997 5.038 0.283 C01 HUK 15 HUK C02 C16 C 0 1 N N N 135.489 107.294 35.077 2.848 4.047 0.485 C02 HUK 16 HUK C03 C17 C 0 1 N N N 134.727 108.274 35.992 3.006 2.878 -0.489 C03 HUK 17 HUK C04 C18 C 0 1 N N N 135.325 108.285 37.414 1.858 1.887 -0.287 C04 HUK 18 HUK C06 C19 C 0 1 N N N 134.379 110.681 37.368 1.868 1.254 -2.601 C06 HUK 19 HUK C07 C20 C 0 1 N N S 136.395 110.138 38.896 0.975 -0.242 -0.952 C07 HUK 20 HUK C08 C21 C 0 1 N N N 136.464 109.688 40.416 -0.401 0.428 -0.955 C08 HUK 21 HUK C11 C22 C 0 1 N N N 134.179 110.948 41.017 -2.754 0.048 -0.684 C11 HUK 22 HUK C19 C23 C 0 1 N N N 130.544 111.802 42.149 -5.154 0.543 0.984 C19 HUK 23 HUK C21 C24 C 0 1 Y N N 137.912 112.093 39.429 2.518 -1.660 0.374 C21 HUK 24 HUK C27 C25 C 0 1 Y N N 137.936 115.088 41.818 5.688 0.240 1.335 C27 HUK 25 HUK C29 C26 C 0 1 Y N N 140.103 114.034 41.641 6.094 -2.056 0.750 C29 HUK 26 HUK N05 N1 N 1 1 N N N 135.059 109.611 38.225 2.010 0.765 -1.223 N05 HUK 27 HUK N09 N2 N 1 1 N N N 135.159 109.701 41.275 -1.445 -0.600 -0.845 N09 HUK 28 HUK N23 N3 N 0 1 Y N N 140.084 112.060 40.075 3.976 -3.312 0.112 N23 HUK 29 HUK H1 H1 H 0 1 N N N 133.499 108.402 41.681 -0.461 -1.847 -2.219 H1 HUK 30 HUK H2 H2 H 0 1 N N N 134.160 108.280 40.015 -2.179 -2.227 -1.952 H2 HUK 31 HUK H3 H3 H 0 1 N N N 135.060 107.561 41.394 -1.723 -0.803 -2.917 H3 HUK 32 HUK H4 H4 H 0 1 N N N 132.121 110.705 40.409 -3.583 -1.580 0.458 H4 HUK 33 HUK H5 H5 H 0 1 N N N 132.628 109.647 41.769 -3.858 -1.697 -1.297 H5 HUK 34 HUK H6 H6 H 0 1 N N N 132.232 111.272 43.378 -5.379 0.285 -1.146 H6 HUK 35 HUK H7 H7 H 0 1 N N N 133.824 112.921 42.497 -6.159 -1.993 -1.096 H7 HUK 36 HUK H8 H8 H 0 1 N N N 132.634 113.434 41.253 -6.030 -1.995 0.672 H8 HUK 37 HUK H9 H9 H 0 1 N N N 131.901 113.566 44.179 -7.716 0.094 -0.750 H9 HUK 38 HUK H10 H10 H 0 1 N N N 132.969 114.824 43.469 -8.369 -1.525 -0.396 H10 HUK 39 HUK H11 H11 H 0 1 N N N 131.094 115.031 41.664 -8.925 -0.538 1.572 H11 HUK 40 HUK H12 H12 H 0 1 N N N 130.885 115.793 43.277 -7.259 -0.978 1.982 H12 HUK 41 HUK H13 H13 H 0 1 N N N 129.094 114.541 43.759 -8.373 1.730 1.213 H13 HUK 42 HUK H14 H14 H 0 1 N N N 129.055 114.172 42.002 -7.440 1.281 2.650 H14 HUK 43 HUK H15 H15 H 0 1 N N N 136.725 111.949 37.686 1.302 -0.098 1.172 H15 HUK 44 HUK H16 H16 H 0 1 N N N 135.815 112.240 39.208 0.406 -1.550 0.663 H16 HUK 45 HUK H17 H17 H 0 1 N N N 139.303 110.576 38.674 1.852 -3.607 -0.255 H17 HUK 46 HUK H18 H18 H 0 1 N N N 139.721 115.731 42.866 7.616 -0.687 1.339 H18 HUK 47 HUK H19 H19 H 0 1 N N N 136.304 114.292 40.696 3.676 0.918 1.249 H19 HUK 48 HUK H20 H20 H 0 1 N N N 128.801 112.151 43.358 -6.464 1.748 -0.178 H20 HUK 49 HUK H21 H21 H 0 1 N N N 130.364 112.490 44.177 -5.909 2.500 1.329 H21 HUK 50 HUK H22 H22 H 0 1 N N N 136.032 105.207 34.911 4.946 4.536 0.469 H22 HUK 51 HUK H23 H23 H 0 1 N N N 135.947 105.826 36.596 3.977 5.413 -0.740 H23 HUK 52 HUK H24 H24 H 0 1 N N N 134.436 105.505 35.680 3.884 5.871 0.978 H24 HUK 53 HUK H25 H25 H 0 1 N N N 136.534 107.629 34.997 2.868 3.672 1.509 H25 HUK 54 HUK H26 H26 H 0 1 N N N 135.022 107.308 34.081 1.899 4.549 0.300 H26 HUK 55 HUK H27 H27 H 0 1 N N N 134.792 109.287 35.567 2.987 3.253 -1.513 H27 HUK 56 HUK H28 H28 H 0 1 N N N 133.672 107.967 36.048 3.956 2.377 -0.304 H28 HUK 57 HUK H29 H29 H 0 1 N N N 134.890 107.445 37.976 1.878 1.512 0.736 H29 HUK 58 HUK H30 H30 H 0 1 N N N 136.413 108.146 37.330 0.908 2.389 -0.473 H30 HUK 59 HUK H31 H31 H 0 1 N N N 134.214 111.585 37.972 0.935 1.808 -2.696 H31 HUK 60 HUK H32 H32 H 0 1 N N N 135.022 110.926 36.510 2.706 1.909 -2.842 H32 HUK 61 HUK H33 H33 H 0 1 N N N 133.413 110.301 37.005 1.860 0.407 -3.288 H33 HUK 62 HUK H34 H34 H 0 1 N N N 137.225 109.632 38.381 1.006 -1.011 -1.723 H34 HUK 63 HUK H35 H35 H 0 1 N N N 136.847 108.657 40.429 -0.474 1.112 -0.109 H35 HUK 64 HUK H36 H36 H 0 1 N N N 137.184 110.353 40.916 -0.533 0.983 -1.883 H36 HUK 65 HUK H37 H37 H 0 1 N N N 134.514 111.787 41.644 -2.995 0.609 -1.587 H37 HUK 66 HUK H38 H38 H 0 1 N N N 134.251 111.231 39.956 -2.721 0.727 0.168 H38 HUK 67 HUK H39 H39 H 0 1 N N N 130.379 112.309 41.187 -5.313 -0.072 1.870 H39 HUK 68 HUK H40 H40 H 0 1 N N N 130.116 110.790 42.108 -4.189 1.046 1.053 H40 HUK 69 HUK H41 H41 H 0 1 N N N 137.328 115.869 42.250 6.070 1.198 1.654 H41 HUK 70 HUK H42 H42 H 0 1 N N N 141.149 113.958 41.898 6.780 -2.878 0.615 H42 HUK 71 HUK H43 H43 H 0 1 N N N 134.433 109.378 38.969 2.922 0.350 -1.106 H43 HUK 72 HUK H44 H44 H 0 1 N N N 135.438 109.750 42.234 -1.259 -1.185 -0.044 H44 HUK 73 HUK H45 H45 H 0 1 N N N 141.042 111.783 40.146 4.324 -4.196 -0.086 H45 HUK 74 # # 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 HUK C02 C01 SING N N 1 HUK C02 C03 SING N N 2 HUK C03 C04 SING N N 3 HUK C06 N05 SING N N 4 HUK C04 N05 SING N N 5 HUK N05 C07 SING N N 6 HUK C20 C07 SING N N 7 HUK C20 C21 SING N N 8 HUK C07 C08 SING N N 9 HUK C22 C21 DOUB Y N 10 HUK C22 N23 SING Y N 11 HUK C21 C25 SING Y N 12 HUK N23 C24 SING Y N 13 HUK C25 C24 DOUB Y N 14 HUK C25 C26 SING Y N 15 HUK C08 N09 SING N N 16 HUK C24 C29 SING Y N 17 HUK C26 C27 DOUB Y N 18 HUK C11 N09 SING N N 19 HUK C11 C12 SING N N 20 HUK C10 N09 SING N N 21 HUK C12 C13 SING N N 22 HUK C29 C28 DOUB Y N 23 HUK C27 C28 SING Y N 24 HUK C19 C13 SING N N 25 HUK C19 C18 SING N N 26 HUK C14 C13 SING N N 27 HUK C14 C15 SING N N 28 HUK C16 C17 SING N N 29 HUK C16 C15 SING N N 30 HUK C17 C18 SING N N 31 HUK C10 H1 SING N N 32 HUK C10 H2 SING N N 33 HUK C10 H3 SING N N 34 HUK C12 H4 SING N N 35 HUK C12 H5 SING N N 36 HUK C13 H6 SING N N 37 HUK C14 H7 SING N N 38 HUK C14 H8 SING N N 39 HUK C15 H9 SING N N 40 HUK C15 H10 SING N N 41 HUK C16 H11 SING N N 42 HUK C16 H12 SING N N 43 HUK C17 H13 SING N N 44 HUK C17 H14 SING N N 45 HUK C20 H15 SING N N 46 HUK C20 H16 SING N N 47 HUK C22 H17 SING N N 48 HUK C28 H18 SING N N 49 HUK C26 H19 SING N N 50 HUK C18 H20 SING N N 51 HUK C18 H21 SING N N 52 HUK C01 H22 SING N N 53 HUK C01 H23 SING N N 54 HUK C01 H24 SING N N 55 HUK C02 H25 SING N N 56 HUK C02 H26 SING N N 57 HUK C03 H27 SING N N 58 HUK C03 H28 SING N N 59 HUK C04 H29 SING N N 60 HUK C04 H30 SING N N 61 HUK C06 H31 SING N N 62 HUK C06 H32 SING N N 63 HUK C06 H33 SING N N 64 HUK C07 H34 SING N N 65 HUK C08 H35 SING N N 66 HUK C08 H36 SING N N 67 HUK C11 H37 SING N N 68 HUK C11 H38 SING N N 69 HUK C19 H39 SING N N 70 HUK C19 H40 SING N N 71 HUK C27 H41 SING N N 72 HUK C29 H42 SING N N 73 HUK N05 H43 SING N N 74 HUK N09 H44 SING N N 75 HUK N23 H45 SING N N 76 # # 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 HUK InChI InChI 1.03 "InChI=1S/C26H43N3/c1-4-5-17-29(3)24(19-23-20-27-26-15-11-10-14-25(23)26)21-28(2)18-16-22-12-8-6-7-9-13-22/h10-11,14-15,20,22,24,27H,4-9,12-13,16-19,21H2,1-3H3/p+2/t24-/m0/s1" HUK InChIKey InChI 1.03 JNHBUJVXUSKTKS-DEOSSOPVSA-P HUK SMILES_CANONICAL CACTVS 3.385 "CCCC[NH+](C)[C@H](C[NH+](C)CCC1CCCCCC1)Cc2c[nH]c3ccccc23" HUK SMILES CACTVS 3.385 "CCCC[NH+](C)[CH](C[NH+](C)CCC1CCCCCC1)Cc2c[nH]c3ccccc23" HUK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCCC[NH+](C)[C@@H](Cc1c[nH]c2c1cccc2)C[NH+](C)CCC3CCCCCC3" HUK SMILES "OpenEye OEToolkits" 2.0.6 "CCCC[NH+](C)C(Cc1c[nH]c2c1cccc2)C[NH+](C)CCC3CCCCCC3" # _pdbx_chem_comp_identifier.comp_id HUK _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-cycloheptylethyl(methyl)azaniumyl]-3-(1~{H}-indol-3-yl)propan-2-yl]-methyl-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 HUK "Create component" 2018-12-19 EBI HUK "Initial release" 2019-03-27 RCSB ##