data_JUB # _chem_comp.id JUB _chem_comp.name "[7-[4-[2-[naphthalen-2-ylsulfonyl-[[(3~{S})-1-(phenylmethyl)piperidin-1-ium-3-yl]methyl]amino]ethyl]piperazin-4-ium-1-yl]-2,1,3-benzoxadiazol-4-yl]-oxidanyl-oxidanylidene-azanium" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C35 H42 N7 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 3 _chem_comp.pdbx_initial_date 2019-03-28 _chem_comp.pdbx_modified_date 2020-01-10 _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 672.817 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JUB _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 6R6W _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # # 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 JUB C32 C1 C 0 1 Y N N 129.567 113.827 43.872 -4.404 -7.270 1.435 C32 JUB 1 JUB C33 C2 C 0 1 Y N N 129.715 112.479 43.573 -3.171 -7.091 0.836 C33 JUB 2 JUB C38 C3 C 0 1 Y N N 138.276 112.101 39.189 -3.668 3.031 -0.093 C38 JUB 3 JUB C37 C4 C 0 1 N N N 135.379 109.454 41.290 -3.661 -0.125 -0.067 C37 JUB 4 JUB C35 C5 C 0 1 N N N 134.572 111.880 41.698 -4.498 -2.468 0.140 C35 JUB 5 JUB C39 C6 C 0 1 Y N N 137.262 113.031 39.537 -3.239 3.383 1.185 C39 JUB 6 JUB C34 C7 C 0 1 Y N N 130.578 112.045 42.559 -2.995 -6.084 -0.095 C34 JUB 7 JUB C24 C8 C 0 1 N N N 135.325 110.250 38.860 -2.283 0.436 -2.075 C24 JUB 8 JUB C10 C9 C 0 1 Y N N 138.501 103.475 42.703 5.820 0.325 -0.077 C10 JUB 9 JUB C30 C10 C 0 1 Y N N 131.195 114.339 42.110 -5.284 -5.436 0.172 C30 JUB 10 JUB C29 C11 C 0 1 Y N N 131.333 112.961 41.799 -4.051 -5.256 -0.427 C29 JUB 11 JUB C31 C12 C 0 1 Y N N 130.323 114.762 43.133 -5.462 -6.446 1.099 C31 JUB 12 JUB C26 C13 C 0 1 N N N 133.212 110.109 40.295 -3.122 -1.894 -1.744 C26 JUB 13 JUB C04 C14 C 0 1 N N N 136.381 108.431 37.665 -0.426 1.501 -0.713 C04 JUB 14 JUB C05 C15 C 0 1 N N N 136.864 106.990 38.158 0.712 1.704 -1.716 C05 JUB 15 JUB C07 C16 C 0 1 N N N 136.120 105.927 40.484 2.171 0.231 -0.511 C07 JUB 16 JUB C08 C17 C 0 1 N N N 136.650 105.177 41.794 3.506 0.124 0.229 C08 JUB 17 JUB C22 C18 C 0 1 N N N 138.572 104.715 40.296 4.432 1.818 -1.230 C22 JUB 18 JUB C23 C19 C 0 1 N N N 138.558 106.252 40.007 3.089 1.910 -1.958 C23 JUB 19 JUB C25 C20 C 0 1 N N S 134.579 109.510 39.989 -2.596 -0.643 -1.037 C25 JUB 20 JUB C28 C21 C 0 1 N N N 132.281 112.493 40.724 -3.857 -4.155 -1.437 C28 JUB 21 JUB C36 C22 C 0 1 N N N 135.726 110.850 41.765 -4.024 -1.239 0.919 C36 JUB 22 JUB C40 C23 C 0 1 Y N N 137.395 114.051 40.436 -4.100 3.383 2.239 C40 JUB 23 JUB C41 C24 C 0 1 Y N N 138.587 114.322 41.135 -5.443 3.022 2.040 C41 JUB 24 JUB C42 C25 C 0 1 Y N N 138.728 115.384 42.078 -6.361 3.010 3.103 C42 JUB 25 JUB C43 C26 C 0 1 Y N N 139.919 115.571 42.726 -7.655 2.655 2.872 C43 JUB 26 JUB C44 C27 C 0 1 Y N N 140.994 114.710 42.448 -8.085 2.302 1.594 C44 JUB 27 JUB C45 C28 C 0 1 Y N N 140.856 113.698 41.541 -7.224 2.302 0.540 C45 JUB 28 JUB C46 C29 C 0 1 Y N N 139.653 113.447 40.838 -5.880 2.663 0.740 C46 JUB 29 JUB C47 C30 C 0 1 Y N N 139.463 112.376 39.885 -4.962 2.676 -0.324 C47 JUB 30 JUB N03 N1 N 0 1 N N N 136.604 109.675 38.448 -1.712 1.608 -1.405 N03 JUB 31 JUB N06 N2 N 1 1 N N N 137.147 106.833 39.698 2.002 1.598 -1.021 N06 JUB 32 JUB N09 N3 N 0 1 N N N 137.944 104.405 41.620 4.602 0.461 -0.692 N09 JUB 33 JUB N27 N4 N 1 1 N N N 133.182 111.331 41.264 -3.426 -2.930 -0.750 N27 JUB 34 JUB O01 O1 O 0 1 N N N 139.035 109.950 37.768 -3.296 3.057 -2.622 O01 JUB 35 JUB O48 O2 O 0 1 N N N 137.367 111.401 36.805 -1.564 4.055 -1.122 O48 JUB 36 JUB S02 S1 S 0 1 N N N 137.934 110.841 37.983 -2.522 3.052 -1.431 S02 JUB 37 JUB H1 H1 H 0 1 N N N 128.891 114.151 44.650 -4.542 -8.056 2.162 H1 JUB 38 JUB H2 H2 H 0 1 N N N 129.152 111.749 44.135 -2.346 -7.737 1.095 H2 JUB 39 JUB H3 H3 H 0 1 N N N 134.779 108.949 42.061 -3.270 0.733 0.480 H3 JUB 40 JUB H4 H4 H 0 1 N N N 136.307 108.889 41.119 -4.550 0.172 -0.624 H4 JUB 41 JUB H5 H5 H 0 1 N N N 134.862 112.662 40.981 -4.757 -3.263 0.840 H5 JUB 42 JUB H6 H6 H 0 1 N N N 136.304 112.923 39.050 -2.207 3.661 1.341 H6 JUB 43 JUB H7 H7 H 0 1 N N N 130.667 110.988 42.355 -2.031 -5.944 -0.563 H7 JUB 44 JUB H8 H8 H 0 1 N N N 135.513 111.279 39.200 -1.566 0.047 -2.799 H8 JUB 45 JUB H9 H9 H 0 1 N N N 134.666 110.270 37.979 -3.200 0.723 -2.590 H9 JUB 46 JUB H13 H13 H 0 1 N N N 131.764 115.071 41.557 -6.110 -4.792 -0.091 H13 JUB 47 JUB H14 H14 H 0 1 N N N 130.232 115.815 43.354 -6.425 -6.586 1.566 H14 JUB 48 JUB H15 H15 H 0 1 N N N 132.768 110.429 39.341 -4.028 -1.645 -2.296 H15 JUB 49 JUB H16 H16 H 0 1 N N N 132.593 109.316 40.740 -2.366 -2.265 -2.435 H16 JUB 50 JUB H17 H17 H 0 1 N N N 136.866 108.596 36.691 -0.338 0.514 -0.259 H17 JUB 51 JUB H18 H18 H 0 1 N N N 135.293 108.353 37.524 -0.366 2.265 0.063 H18 JUB 52 JUB H19 H19 H 0 1 N N N 136.083 106.265 37.886 0.652 0.941 -2.491 H19 JUB 53 JUB H20 H20 H 0 1 N N N 137.793 106.747 37.621 0.624 2.691 -2.170 H20 JUB 54 JUB H21 H21 H 0 1 N N N 135.280 106.569 40.789 2.160 -0.472 -1.343 H21 JUB 55 JUB H22 H22 H 0 1 N N N 135.759 105.157 39.787 1.357 -0.005 0.174 H22 JUB 56 JUB H23 H23 H 0 1 N N N 136.808 105.933 42.578 3.513 0.817 1.070 H23 JUB 57 JUB H24 H24 H 0 1 N N N 135.873 104.469 42.118 3.639 -0.894 0.596 H24 JUB 58 JUB H25 H25 H 0 1 N N N 138.012 104.196 39.504 5.240 2.035 -1.929 H25 JUB 59 JUB H26 H26 H 0 1 N N N 139.613 104.361 40.302 4.454 2.539 -0.413 H26 JUB 60 JUB H27 H27 H 0 1 N N N 139.208 106.446 39.141 2.955 2.920 -2.346 H27 JUB 61 JUB H28 H28 H 0 1 N N N 138.959 106.772 40.889 3.073 1.199 -2.783 H28 JUB 62 JUB H29 H29 H 0 1 N N N 134.420 108.475 39.653 -1.690 -0.890 -0.484 H29 JUB 63 JUB H30 H30 H 0 1 N N N 132.920 113.333 40.412 -3.096 -4.453 -2.158 H30 JUB 64 JUB H31 H31 H 0 1 N N N 131.702 112.132 39.861 -4.797 -3.969 -1.957 H31 JUB 65 JUB H32 H32 H 0 1 N N N 136.058 110.780 42.811 -3.148 -1.500 1.513 H32 JUB 66 JUB H33 H33 H 0 1 N N N 136.540 114.684 40.621 -3.752 3.658 3.224 H33 JUB 67 JUB H34 H34 H 0 1 N N N 137.895 116.040 42.280 -6.043 3.280 4.099 H34 JUB 68 JUB H35 H35 H 0 1 N N N 140.031 116.371 43.443 -8.359 2.647 3.691 H35 JUB 69 JUB H36 H36 H 0 1 N N N 141.937 114.849 42.956 -9.116 2.024 1.438 H36 JUB 70 JUB H37 H37 H 0 1 N N N 141.705 113.059 41.351 -7.571 2.026 -0.444 H37 JUB 71 JUB H38 H38 H 0 1 N N N 140.308 111.732 39.692 -5.281 2.405 -1.319 H38 JUB 72 JUB C1 C31 C 0 1 Y N N ? ? ? 6.151 1.131 1.005 C1 JUB 73 JUB C2 C32 C 0 1 Y N N ? ? ? 7.358 1.036 1.657 C2 JUB 74 JUB C3 C33 C 0 1 Y N N ? ? ? 8.346 0.112 1.272 C3 JUB 75 JUB C4 C34 C 0 1 Y N N ? ? ? 8.084 -0.783 0.139 C4 JUB 76 JUB C5 C35 C 0 1 Y N N ? ? ? 6.776 -0.674 -0.552 C5 JUB 77 JUB N2 N5 N 0 1 Y N N ? ? ? 6.864 -1.583 -1.483 N2 JUB 78 JUB O1 O3 O 0 1 Y N N ? ? ? 7.948 -2.128 -1.404 O1 JUB 79 JUB N1 N6 N 0 1 Y N N ? ? ? 8.682 -1.735 -0.518 N1 JUB 80 JUB N3 N7 N 1 1 N N N ? ? ? 9.500 0.049 1.925 N3 JUB 81 JUB O2 O4 O 0 1 N N N ? ? ? 9.744 0.918 3.017 O2 JUB 82 JUB O3 O5 O 0 1 N N N ? ? ? 10.350 -0.754 1.586 O3 JUB 83 JUB H10 H10 H 0 1 N N N ? ? ? 5.433 1.862 1.347 H10 JUB 84 JUB H11 H11 H 0 1 N N N ? ? ? 7.555 1.694 2.491 H11 JUB 85 JUB H12 H12 H 0 1 N N N ? ? ? 10.611 0.798 3.429 H12 JUB 86 JUB H39 H39 H 0 1 N N N 137.104 107.747 40.102 2.024 2.249 -0.251 H39 JUB 87 JUB H40 H40 H 0 1 N N N 134.460 112.323 42.699 -5.374 -2.206 -0.453 H40 JUB 88 JUB H41 H41 H 0 1 N N N 136.552 111.225 41.143 -4.822 -0.896 1.578 H41 JUB 89 JUB H42 H42 H 0 1 N N N 132.740 111.008 42.101 -2.599 -3.125 -0.205 H42 JUB 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 JUB O48 S02 DOUB N N 1 JUB C04 C05 SING N N 2 JUB C04 N03 SING N N 3 JUB O01 S02 DOUB N N 4 JUB S02 N03 SING N N 5 JUB S02 C38 SING N N 6 JUB C05 N06 SING N N 7 JUB N03 C24 SING N N 8 JUB C24 C25 SING N N 9 JUB C38 C39 DOUB Y N 10 JUB C38 C47 SING Y N 11 JUB C39 C40 SING Y N 12 JUB N06 C23 SING N N 13 JUB N06 C07 SING N N 14 JUB C47 C46 DOUB Y N 15 JUB C25 C26 SING N N 16 JUB C25 C37 SING N N 17 JUB C23 C22 SING N N 18 JUB C26 N27 SING N N 19 JUB C22 N09 SING N N 20 JUB C40 C41 DOUB Y N 21 JUB C07 C08 SING N N 22 JUB C28 N27 SING N N 23 JUB C28 C29 SING N N 24 JUB C46 C41 SING Y N 25 JUB C46 C45 SING Y N 26 JUB C41 C42 SING Y N 27 JUB N27 C35 SING N N 28 JUB C37 C36 SING N N 29 JUB C45 C44 DOUB Y N 30 JUB N09 C08 SING N N 31 JUB N09 C10 SING N N 32 JUB C35 C36 SING N N 33 JUB C29 C30 DOUB Y N 34 JUB C29 C34 SING Y N 35 JUB C42 C43 DOUB Y N 36 JUB C30 C31 SING Y N 37 JUB C44 C43 SING Y N 38 JUB C34 C33 DOUB Y N 39 JUB C31 C32 DOUB Y N 40 JUB C33 C32 SING Y N 41 JUB C32 H1 SING N N 42 JUB C33 H2 SING N N 43 JUB C37 H3 SING N N 44 JUB C37 H4 SING N N 45 JUB C35 H5 SING N N 46 JUB C39 H6 SING N N 47 JUB C34 H7 SING N N 48 JUB C24 H8 SING N N 49 JUB C24 H9 SING N N 50 JUB C30 H13 SING N N 51 JUB C31 H14 SING N N 52 JUB C26 H15 SING N N 53 JUB C26 H16 SING N N 54 JUB C04 H17 SING N N 55 JUB C04 H18 SING N N 56 JUB C05 H19 SING N N 57 JUB C05 H20 SING N N 58 JUB C07 H21 SING N N 59 JUB C07 H22 SING N N 60 JUB C08 H23 SING N N 61 JUB C08 H24 SING N N 62 JUB C22 H25 SING N N 63 JUB C22 H26 SING N N 64 JUB C23 H27 SING N N 65 JUB C23 H28 SING N N 66 JUB C25 H29 SING N N 67 JUB C28 H30 SING N N 68 JUB C28 H31 SING N N 69 JUB C36 H32 SING N N 70 JUB C40 H33 SING N N 71 JUB C42 H34 SING N N 72 JUB C43 H35 SING N N 73 JUB C44 H36 SING N N 74 JUB C45 H37 SING N N 75 JUB C47 H38 SING N N 76 JUB C10 C1 DOUB Y N 77 JUB C1 C2 SING Y N 78 JUB C2 C3 DOUB Y N 79 JUB C3 C4 SING Y N 80 JUB C4 C5 SING Y N 81 JUB C5 C10 SING Y N 82 JUB C5 N2 DOUB Y N 83 JUB N2 O1 SING Y N 84 JUB O1 N1 SING Y N 85 JUB N1 C4 DOUB Y N 86 JUB C3 N3 SING N N 87 JUB N3 O2 SING N N 88 JUB N3 O3 DOUB N N 89 JUB C1 H10 SING N N 90 JUB C2 H11 SING N N 91 JUB O2 H12 SING N N 92 JUB N06 H39 SING N N 93 JUB C35 H40 SING N N 94 JUB C36 H41 SING N N 95 JUB N27 H42 SING N N 96 # # 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 JUB InChI InChI 1.03 "InChI=1S/C35H40N7O5S/c43-42(44)33-15-14-32(34-35(33)37-47-36-34)40-20-17-38(18-21-40)19-22-41(48(45,46)31-13-12-29-10-4-5-11-30(29)23-31)26-28-9-6-16-39(25-28)24-27-7-2-1-3-8-27/h1-5,7-8,10-15,23,28H,6,9,16-22,24-26H2,(H,43,44)/q+1/p+2/t28-/m0/s1" JUB InChIKey InChI 1.03 QBNBLJUWYPBAGF-NDEPHWFRSA-P JUB SMILES_CANONICAL CACTVS 3.385 "O[N+](=O)c1ccc(N2CC[NH+](CC2)CCN(C[C@H]3CCC[NH+](C3)Cc4ccccc4)[S](=O)(=O)c5ccc6ccccc6c5)c7nonc17" JUB SMILES CACTVS 3.385 "O[N+](=O)c1ccc(N2CC[NH+](CC2)CCN(C[CH]3CCC[NH+](C3)Cc4ccccc4)[S](=O)(=O)c5ccc6ccccc6c5)c7nonc17" JUB SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)C[NH+]2CCC[C@@H](C2)CN(CC[NH+]3CCN(CC3)c4ccc(c5c4non5)[N+](=O)O)S(=O)(=O)c6ccc7ccccc7c6" JUB SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)C[NH+]2CCCC(C2)CN(CC[NH+]3CCN(CC3)c4ccc(c5c4non5)[N+](=O)O)S(=O)(=O)c6ccc7ccccc7c6" # _pdbx_chem_comp_identifier.comp_id JUB _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "[7-[4-[2-[naphthalen-2-ylsulfonyl-[[(3~{S})-1-(phenylmethyl)piperidin-1-ium-3-yl]methyl]amino]ethyl]piperazin-4-ium-1-yl]-2,1,3-benzoxadiazol-4-yl]-oxidanyl-oxidanylidene-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 JUB "Create component" 2019-03-28 RCSB JUB "Initial release" 2020-01-15 RCSB ##