data_LJG # _chem_comp.id LJG _chem_comp.name "N,N'-(iminodiethane-2,1-diyl)bis[4-amino-N-(2-methylpropyl)benzenesulfonamide]" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H39 N5 O4 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-11-29 _chem_comp.pdbx_modified_date 2011-06-04 _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 525.728 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LJG _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 3BGB _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 LJG N1 N1 N 0 1 N N N 13.487 -18.617 -17.937 -0.369 0.878 -0.677 N1 LJG 1 LJG C5 C5 C 0 1 N N N 12.389 -18.191 -18.850 -1.718 0.714 -0.120 C5 LJG 2 LJG C6 C6 C 0 1 N N N 11.141 -17.648 -18.131 -2.696 1.614 -0.879 C6 LJG 3 LJG C8 C8 C 0 1 N N N 9.106 -19.103 -18.825 -4.451 2.230 0.847 C8 LJG 4 LJG C10 C10 C 0 1 N N N 8.996 -17.644 -20.912 -6.236 3.418 -0.437 C10 LJG 5 LJG C13 C13 C 0 1 Y N N 9.426 -17.777 -15.394 -4.868 -1.173 -0.227 C13 LJG 6 LJG C15 C15 C 0 1 Y N N 7.647 -16.286 -14.759 -3.768 -3.297 -0.117 C15 LJG 7 LJG C17 C17 C 0 1 Y N N 9.905 -15.936 -13.917 -5.426 -2.711 1.522 C17 LJG 8 LJG C22 C22 C 0 1 N N N 14.397 -22.232 -15.747 3.132 -2.020 -0.277 C22 LJG 9 LJG C24 C24 C 0 1 N N N 13.787 -22.020 -13.277 5.133 -1.456 -1.662 C24 LJG 10 LJG C28 C28 C 0 1 Y N N 14.975 -24.530 -18.743 5.465 1.795 0.114 C28 LJG 11 LJG C2 C2 C 0 1 N N N 14.376 -19.608 -18.603 0.599 0.028 0.029 C2 LJG 12 LJG C3 C3 C 0 1 N N N 14.967 -20.681 -17.680 1.989 0.226 -0.578 C3 LJG 13 LJG N4 N4 N 0 1 N N N 14.193 -21.788 -17.151 2.954 -0.623 0.126 N4 LJG 14 LJG S26 S26 S 0 1 N N N 13.113 -22.542 -18.144 3.845 -0.002 1.376 S26 LJG 15 LJG O35 O35 O 0 1 N N N 12.421 -23.482 -17.274 3.160 1.162 1.818 O35 LJG 16 LJG O34 O34 O 0 1 N N N 12.309 -21.670 -18.957 4.151 -1.095 2.232 O34 LJG 17 LJG C27 C27 C 0 1 Y N N 14.218 -23.447 -19.205 5.378 0.547 0.703 C27 LJG 18 LJG C32 C32 C 0 1 Y N N 14.292 -23.055 -20.545 6.491 -0.271 0.765 C32 LJG 19 LJG C31 C31 C 0 1 Y N N 15.154 -23.726 -21.415 7.694 0.157 0.238 C31 LJG 20 LJG C30 C30 C 0 1 Y N N 15.932 -24.790 -20.953 7.785 1.410 -0.354 C30 LJG 21 LJG N33 N33 N 0 1 N N N 16.815 -25.441 -21.843 9.000 1.846 -0.887 N33 LJG 22 LJG C29 C29 C 0 1 Y N N 15.809 -25.219 -19.627 6.665 2.229 -0.415 C29 LJG 23 LJG C23 C23 C 0 1 N N N 14.152 -21.236 -14.567 3.734 -2.073 -1.683 C23 LJG 24 LJG C25 C25 C 0 1 N N N 15.430 -20.381 -14.315 3.825 -3.529 -2.144 C25 LJG 25 LJG N7 N7 N 0 1 N N N 10.089 -18.620 -17.859 -4.042 1.450 -0.323 N7 LJG 26 LJG S12 S12 S 0 1 N N N 9.969 -19.214 -16.306 -5.100 0.383 -1.019 S12 LJG 27 LJG O21 O21 O 0 1 N N N 8.884 -20.161 -16.315 -4.675 0.216 -2.364 O21 LJG 28 LJG O20 O20 O 0 1 N N N 11.284 -19.521 -15.861 -6.404 0.823 -0.664 O20 LJG 29 LJG C18 C18 C 0 1 Y N N 10.335 -17.083 -14.591 -5.606 -1.492 0.899 C18 LJG 30 LJG C16 C16 C 0 1 Y N N 8.566 -15.545 -14.010 -4.504 -3.618 1.017 C16 LJG 31 LJG N19 N19 N 0 1 N N N 8.130 -14.398 -13.309 -4.320 -4.852 1.644 N19 LJG 32 LJG C14 C14 C 0 1 Y N N 8.086 -17.403 -15.480 -3.952 -2.076 -0.735 C14 LJG 33 LJG C9 C9 C 0 1 N N N 9.488 -19.004 -20.333 -4.964 3.599 0.394 C9 LJG 34 LJG C11 C11 C 0 1 N N N 8.855 -20.169 -21.136 -5.274 4.459 1.621 C11 LJG 35 LJG HN1 HN1 H 0 1 N N N 14.027 -17.815 -17.681 -0.361 0.690 -1.668 HN1 LJG 36 LJG H5 H5 H 0 1 N N N 12.779 -17.393 -19.498 -2.029 -0.326 -0.221 H5 LJG 37 LJG H5A H5A H 0 1 N N N 12.072 -19.087 -19.404 -1.713 0.991 0.934 H5A LJG 38 LJG H6 H6 H 0 1 N N N 11.470 -17.241 -17.164 -2.385 2.654 -0.778 H6 LJG 39 LJG H6A H6A H 0 1 N N N 10.698 -16.908 -18.814 -2.702 1.337 -1.933 H6A LJG 40 LJG H8 H8 H 0 1 N N N 8.934 -20.167 -18.605 -5.244 1.702 1.377 H8 LJG 41 LJG H8A H8A H 0 1 N N N 8.232 -18.446 -18.703 -3.597 2.364 1.512 H8A LJG 42 LJG H10 H10 H 0 1 N N N 8.880 -16.917 -20.094 -6.998 2.926 0.168 H10 LJG 43 LJG H10A H10A H 0 0 N N N 9.732 -17.266 -21.636 -6.601 4.393 -0.759 H10A LJG 44 LJG H10B H10B H 0 0 N N N 8.028 -17.788 -21.414 -6.015 2.805 -1.310 H10B LJG 45 LJG H15 H15 H 0 1 N N N 6.606 -15.999 -14.781 -3.050 -4.001 -0.512 H15 LJG 46 LJG H17 H17 H 0 1 N N N 10.602 -15.357 -13.329 -6.002 -2.958 2.401 H17 LJG 47 LJG H22 H22 H 0 1 N N N 13.702 -23.069 -15.588 3.801 -2.518 0.424 H22 LJG 48 LJG H22A H22A H 0 0 N N N 15.477 -22.435 -15.694 2.165 -2.524 -0.276 H22A LJG 49 LJG H24 H24 H 0 1 N N N 13.701 -23.091 -13.511 5.772 -2.027 -0.988 H24 LJG 50 LJG H24A H24A H 0 0 N N N 14.574 -21.871 -12.523 5.555 -1.476 -2.667 H24A LJG 51 LJG H24B H24B H 0 0 N N N 12.828 -21.652 -12.884 5.070 -0.424 -1.315 H24B LJG 52 LJG H28 H28 H 0 1 N N N 14.915 -24.832 -17.708 4.592 2.429 0.063 H28 LJG 53 LJG H2 H2 H 0 1 N N N 13.782 -20.122 -19.373 0.621 0.300 1.084 H2 LJG 54 LJG H2A H2A H 0 1 N N N 15.230 -19.039 -18.999 0.304 -1.017 -0.071 H2A LJG 55 LJG H3 H3 H 0 1 N N N 15.774 -21.148 -18.263 1.968 -0.047 -1.633 H3 LJG 56 LJG H3A H3A H 0 1 N N N 15.186 -20.102 -16.771 2.284 1.270 -0.478 H3A LJG 57 LJG H32 H32 H 0 1 N N N 13.686 -22.237 -20.905 6.420 -1.245 1.225 H32 LJG 58 LJG H31 H31 H 0 1 N N N 15.219 -23.421 -22.449 8.564 -0.482 0.287 H31 LJG 59 LJG HN33 HN33 H 0 0 N N N 16.354 -25.595 -22.717 9.782 1.273 -0.845 HN33 LJG 60 LJG HN3A HN3A H 0 0 N N N 17.623 -24.870 -21.988 9.062 2.721 -1.301 HN3A LJG 61 LJG H29 H29 H 0 1 N N N 16.359 -26.084 -19.286 6.732 3.204 -0.875 H29 LJG 62 LJG H23 H23 H 0 1 N N N 13.319 -20.570 -14.834 3.100 -1.514 -2.371 H23 LJG 63 LJG H25 H25 H 0 1 N N N 15.932 -20.180 -15.273 2.828 -3.969 -2.158 H25 LJG 64 LJG H25A H25A H 0 0 N N N 15.147 -19.429 -13.842 4.254 -3.567 -3.145 H25A LJG 65 LJG H25B H25B H 0 0 N N N 16.114 -20.931 -13.652 4.459 -4.089 -1.456 H25B LJG 66 LJG H18 H18 H 0 1 N N N 11.354 -17.427 -14.493 -6.323 -0.786 1.291 H18 LJG 67 LJG HN19 HN19 H 0 0 N N N 8.027 -14.619 -12.339 -3.678 -5.487 1.288 HN19 LJG 68 LJG HN1A HN1A H 0 0 N N N 8.804 -13.667 -13.415 -4.835 -5.075 2.436 HN1A LJG 69 LJG H14 H14 H 0 1 N N N 7.397 -17.966 -16.093 -3.380 -1.826 -1.616 H14 LJG 70 LJG H9 H9 H 0 1 N N N 10.583 -19.069 -20.421 -4.201 4.090 -0.211 H9 LJG 71 LJG H11 H11 H 0 1 N N N 8.705 -19.857 -22.180 -4.368 4.588 2.213 H11 LJG 72 LJG H11A H11A H 0 0 N N N 9.525 -21.041 -21.107 -5.639 5.434 1.298 H11A LJG 73 LJG H11B H11B H 0 0 N N N 7.885 -20.437 -20.691 -6.036 3.968 2.226 H11B LJG 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 LJG N1 C5 SING N N 1 LJG N1 C2 SING N N 2 LJG C5 C6 SING N N 3 LJG C6 N7 SING N N 4 LJG C8 N7 SING N N 5 LJG C8 C9 SING N N 6 LJG C10 C9 SING N N 7 LJG C13 S12 SING N N 8 LJG C13 C18 DOUB Y N 9 LJG C13 C14 SING Y N 10 LJG C15 C16 SING Y N 11 LJG C15 C14 DOUB Y N 12 LJG C17 C18 SING Y N 13 LJG C17 C16 DOUB Y N 14 LJG C22 N4 SING N N 15 LJG C22 C23 SING N N 16 LJG C24 C23 SING N N 17 LJG C28 C27 DOUB Y N 18 LJG C28 C29 SING Y N 19 LJG C2 C3 SING N N 20 LJG C3 N4 SING N N 21 LJG N4 S26 SING N N 22 LJG S26 O35 DOUB N N 23 LJG S26 O34 DOUB N N 24 LJG S26 C27 SING N N 25 LJG C27 C32 SING Y N 26 LJG C32 C31 DOUB Y N 27 LJG C31 C30 SING Y N 28 LJG C30 N33 SING N N 29 LJG C30 C29 DOUB Y N 30 LJG C23 C25 SING N N 31 LJG N7 S12 SING N N 32 LJG S12 O21 DOUB N N 33 LJG S12 O20 DOUB N N 34 LJG C16 N19 SING N N 35 LJG C9 C11 SING N N 36 LJG N1 HN1 SING N N 37 LJG C5 H5 SING N N 38 LJG C5 H5A SING N N 39 LJG C6 H6 SING N N 40 LJG C6 H6A SING N N 41 LJG C8 H8 SING N N 42 LJG C8 H8A SING N N 43 LJG C10 H10 SING N N 44 LJG C10 H10A SING N N 45 LJG C10 H10B SING N N 46 LJG C15 H15 SING N N 47 LJG C17 H17 SING N N 48 LJG C22 H22 SING N N 49 LJG C22 H22A SING N N 50 LJG C24 H24 SING N N 51 LJG C24 H24A SING N N 52 LJG C24 H24B SING N N 53 LJG C28 H28 SING N N 54 LJG C2 H2 SING N N 55 LJG C2 H2A SING N N 56 LJG C3 H3 SING N N 57 LJG C3 H3A SING N N 58 LJG C32 H32 SING N N 59 LJG C31 H31 SING N N 60 LJG N33 HN33 SING N N 61 LJG N33 HN3A SING N N 62 LJG C29 H29 SING N N 63 LJG C23 H23 SING N N 64 LJG C25 H25 SING N N 65 LJG C25 H25A SING N N 66 LJG C25 H25B SING N N 67 LJG C18 H18 SING N N 68 LJG N19 HN19 SING N N 69 LJG N19 HN1A SING N N 70 LJG C14 H14 SING N N 71 LJG C9 H9 SING N N 72 LJG C11 H11 SING N N 73 LJG C11 H11A SING N N 74 LJG C11 H11B SING N N 75 # 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 LJG SMILES ACDLabs 10.04 "O=S(=O)(c1ccc(N)cc1)N(CC(C)C)CCNCCN(CC(C)C)S(=O)(=O)c2ccc(N)cc2" LJG SMILES_CANONICAL CACTVS 3.341 "CC(C)CN(CCNCCN(CC(C)C)[S](=O)(=O)c1ccc(N)cc1)[S](=O)(=O)c2ccc(N)cc2" LJG SMILES CACTVS 3.341 "CC(C)CN(CCNCCN(CC(C)C)[S](=O)(=O)c1ccc(N)cc1)[S](=O)(=O)c2ccc(N)cc2" LJG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)CN(CCNCCN(CC(C)C)S(=O)(=O)c1ccc(cc1)N)S(=O)(=O)c2ccc(cc2)N" LJG SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)CN(CCNCCN(CC(C)C)S(=O)(=O)c1ccc(cc1)N)S(=O)(=O)c2ccc(cc2)N" LJG InChI InChI 1.03 "InChI=1S/C24H39N5O4S2/c1-19(2)17-28(34(30,31)23-9-5-21(25)6-10-23)15-13-27-14-16-29(18-20(3)4)35(32,33)24-11-7-22(26)8-12-24/h5-12,19-20,27H,13-18,25-26H2,1-4H3" LJG InChIKey InChI 1.03 BMXYVKCLBAGXOY-UHFFFAOYSA-N # 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 LJG "SYSTEMATIC NAME" ACDLabs 10.04 "N,N'-(iminodiethane-2,1-diyl)bis[4-amino-N-(2-methylpropyl)benzenesulfonamide]" LJG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-amino-N-[2-[2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]ethylamino]ethyl]-N-(2-methylpropyl)benzenesulfonamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site LJG "Create component" 2007-11-29 PDBJ LJG "Modify aromatic_flag" 2011-06-04 RCSB LJG "Modify descriptor" 2011-06-04 RCSB #