data_NTX # _chem_comp.id NTX _chem_comp.name "N-(trans-4-aminocyclohexyl)-3,5-bis[(3-carbamimidoylbenzyl)oxy]benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C29 H34 N6 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-01-22 _chem_comp.pdbx_modified_date 2014-05-23 _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 514.619 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NTX _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 4O97 _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 NTX N1 N1 N 0 1 N N N 20.568 2.773 23.355 -3.893 1.720 0.286 N1 NTX 1 NTX N3 N3 N 0 1 N N N 20.187 8.694 32.364 8.226 3.935 -1.643 N3 NTX 2 NTX C4 C4 C 0 1 Y N N 19.347 6.066 26.031 0.932 1.254 0.557 C4 NTX 3 NTX C5 C5 C 0 1 Y N N 19.875 5.126 25.130 -0.200 2.046 0.466 C5 NTX 4 NTX C6 C6 C 0 1 Y N N 19.049 4.637 24.110 -1.463 1.453 0.424 C6 NTX 5 NTX C7 C7 C 0 1 N N N 19.585 3.654 23.107 -2.674 2.295 0.326 C7 NTX 6 NTX C8 C8 C 0 1 N N N 21.015 1.880 22.252 -5.093 2.554 0.183 C8 NTX 7 NTX C10 C10 C 0 1 Y N N 22.602 8.308 27.714 5.074 2.187 1.938 C10 NTX 8 NTX C13 C13 C 0 1 Y N N 14.791 10.320 23.052 -0.163 -6.266 2.042 C13 NTX 9 NTX C15 C15 C 0 1 Y N N 13.978 11.069 25.232 -0.036 -6.381 -0.353 C15 NTX 10 NTX C17 C17 C 0 1 Y N N 14.837 8.791 24.975 0.342 -4.294 0.772 C17 NTX 11 NTX C20 C20 C 0 1 Y N N 21.676 8.805 30.319 6.371 2.842 -0.419 C20 NTX 12 NTX C21 C21 C 0 1 Y N N 22.518 9.717 29.676 6.889 3.263 0.806 C21 NTX 13 NTX C22 C22 C 0 1 Y N N 22.971 9.477 28.382 6.238 2.933 1.977 C22 NTX 14 NTX C24 C24 C 0 1 N N N 23.201 1.013 21.234 -6.611 3.759 -1.394 C24 NTX 15 NTX C26 C26 C 0 1 N N N 21.436 -0.610 21.738 -7.545 2.667 0.650 C26 NTX 16 NTX C28 C28 C 0 1 N N N 21.223 9.208 31.691 7.065 3.192 -1.679 C28 NTX 17 NTX O1 O1 O 0 1 N N N 19.095 3.731 21.998 -2.572 3.505 0.282 O1 NTX 18 NTX C23 C23 C 0 1 N N N 22.528 2.117 22.047 -5.357 2.888 -1.286 C23 NTX 19 NTX C25 C25 C 0 1 N N N 22.922 -0.315 21.927 -7.809 3.001 -0.820 C25 NTX 20 NTX N4 N4 N 0 1 N N N 23.783 -1.372 21.437 -9.013 3.837 -0.923 N4 NTX 21 NTX C27 C27 C 0 1 N N N 20.676 0.411 22.599 -6.292 1.796 0.757 C27 NTX 22 NTX O2 O2 O 0 1 N N N 20.096 6.590 27.063 2.162 1.831 0.599 O2 NTX 23 NTX C9 C9 C 0 1 N N N 21.366 6.139 27.595 3.287 0.954 0.693 C9 NTX 24 NTX C18 C18 C 0 1 Y N N 21.785 7.379 28.356 4.555 1.767 0.726 C18 NTX 25 NTX N2 N2 N 0 1 N N N 21.906 10.200 32.241 6.579 2.798 -2.821 N2 NTX 26 NTX C19 C19 C 0 1 Y N N 21.299 7.629 29.669 5.197 2.090 -0.451 C19 NTX 27 NTX C3 C3 C 0 1 Y N N 18.010 6.509 25.886 0.812 -0.127 0.612 C3 NTX 28 NTX C2 C2 C 0 1 Y N N 17.151 6.023 24.866 -0.441 -0.721 0.572 C2 NTX 29 NTX C1 C1 C 0 1 Y N N 17.706 5.078 23.985 -1.578 0.064 0.475 C1 NTX 30 NTX O3 O3 O 0 1 N N N 15.809 6.444 24.716 -0.553 -2.074 0.626 O3 NTX 31 NTX C11 C11 C 0 1 N N N 15.154 7.413 25.580 0.661 -2.822 0.724 C11 NTX 32 NTX C16 C16 C 0 1 Y N N 14.279 9.804 25.784 0.260 -5.019 -0.399 C16 NTX 33 NTX C29 C29 C 0 1 N N N 13.397 12.192 26.077 -0.126 -7.166 -1.606 C29 NTX 34 NTX N5 N5 N 0 1 N N N 12.721 11.999 27.219 -0.418 -8.511 -1.557 N5 NTX 35 NTX N6 N6 N 0 1 N N N 13.564 13.459 25.679 0.071 -6.583 -2.754 N6 NTX 36 NTX C14 C14 C 0 1 Y N N 14.247 11.322 23.866 -0.247 -7.002 0.878 C14 NTX 37 NTX C12 C12 C 0 1 Y N N 15.088 9.064 23.616 0.131 -4.915 1.990 C12 NTX 38 NTX H1 H1 H 0 1 N N N 20.990 2.718 24.260 -3.975 0.754 0.322 H1 NTX 39 NTX H2 H2 H 0 1 N N N 19.943 9.060 33.262 8.587 4.228 -0.793 H2 NTX 40 NTX H3 H3 H 0 1 N N N 19.656 7.944 31.969 8.680 4.164 -2.469 H3 NTX 41 NTX H4 H4 H 0 1 N N N 20.896 4.788 25.222 -0.107 3.122 0.428 H4 NTX 42 NTX H5 H5 H 0 1 N N N 20.488 2.152 21.326 -4.944 3.477 0.744 H5 NTX 43 NTX H6 H6 H 0 1 N N N 22.947 8.125 26.707 4.570 1.928 2.858 H6 NTX 44 NTX H7 H7 H 0 1 N N N 14.980 10.508 22.005 -0.331 -6.744 2.996 H7 NTX 45 NTX H8 H8 H 0 1 N N N 22.820 10.618 30.189 7.799 3.845 0.838 H8 NTX 46 NTX H9 H9 H 0 1 N N N 23.610 10.197 27.893 6.638 3.259 2.926 H9 NTX 47 NTX H10 H10 H 0 1 N N N 24.286 1.190 21.189 -6.462 4.681 -0.833 H10 NTX 48 NTX H11 H11 H 0 1 N N N 22.789 0.996 20.214 -6.799 3.997 -2.441 H11 NTX 49 NTX H12 H12 H 0 1 N N N 21.158 -0.497 20.680 -7.396 3.589 1.211 H12 NTX 50 NTX H13 H13 H 0 1 N N N 21.206 -1.633 22.070 -8.399 2.126 1.059 H13 NTX 51 NTX H14 H14 H 0 1 N N N 23.011 2.170 23.034 -4.503 3.428 -1.695 H14 NTX 52 NTX H15 H15 H 0 1 N N N 22.665 3.073 21.520 -5.506 1.966 -1.848 H15 NTX 53 NTX H16 H16 H 0 1 N N N 23.104 -0.179 23.003 -7.958 2.078 -1.381 H16 NTX 54 NTX H17 H17 H 0 1 N N N 23.570 -2.224 21.914 -9.819 3.358 -0.550 H17 NTX 55 NTX H18 H18 H 0 1 N N N 23.635 -1.494 20.456 -8.876 4.725 -0.465 H18 NTX 56 NTX H20 H20 H 0 1 N N N 19.597 0.258 22.451 -6.441 0.873 0.196 H20 NTX 57 NTX H21 H21 H 0 1 N N N 20.930 0.235 23.655 -6.103 1.558 1.804 H21 NTX 58 NTX H22 H22 H 0 1 N N N 21.245 5.272 28.261 3.210 0.362 1.605 H22 NTX 59 NTX H23 H23 H 0 1 N N N 22.079 5.890 26.795 3.303 0.290 -0.171 H23 NTX 60 NTX H24 H24 H 0 1 N N N 21.542 10.453 33.137 7.034 3.027 -3.647 H24 NTX 61 NTX H25 H25 H 0 1 N N N 20.647 6.919 30.156 4.791 1.762 -1.397 H25 NTX 62 NTX H26 H26 H 0 1 N N N 17.629 7.245 26.578 1.697 -0.742 0.687 H26 NTX 63 NTX H27 H27 H 0 1 N N N 17.093 4.677 23.191 -2.553 -0.399 0.443 H27 NTX 64 NTX H28 H28 H 0 1 N N N 14.203 6.971 25.913 1.192 -2.535 1.632 H28 NTX 65 NTX H29 H29 H 0 1 N N N 15.807 7.576 26.450 1.287 -2.614 -0.144 H29 NTX 66 NTX H30 H30 H 0 1 N N N 14.082 9.611 26.828 0.424 -4.533 -1.349 H30 NTX 67 NTX H31 H31 H 0 1 N N N 12.369 12.783 27.730 -0.565 -8.945 -0.702 H31 NTX 68 NTX H32 H32 H 0 1 N N N 12.569 11.071 27.559 -0.477 -9.025 -2.378 H32 NTX 69 NTX H33 H33 H 0 1 N N N 13.145 14.109 26.313 0.012 -7.097 -3.575 H33 NTX 70 NTX H34 H34 H 0 1 N N N 14.031 12.294 23.448 -0.476 -8.057 0.920 H34 NTX 71 NTX H35 H35 H 0 1 N N N 15.518 8.293 22.993 0.195 -4.343 2.904 H35 NTX 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 NTX C24 C25 SING N N 1 NTX C24 C23 SING N N 2 NTX N4 C25 SING N N 3 NTX C26 C25 SING N N 4 NTX C26 C27 SING N N 5 NTX O1 C7 DOUB N N 6 NTX C23 C8 SING N N 7 NTX C8 C27 SING N N 8 NTX C8 N1 SING N N 9 NTX C13 C12 DOUB Y N 10 NTX C13 C14 SING Y N 11 NTX C7 N1 SING N N 12 NTX C7 C6 SING N N 13 NTX C12 C17 SING Y N 14 NTX C14 C15 DOUB Y N 15 NTX C1 C6 DOUB Y N 16 NTX C1 C2 SING Y N 17 NTX C6 C5 SING Y N 18 NTX O3 C2 SING N N 19 NTX O3 C11 SING N N 20 NTX C2 C3 DOUB Y N 21 NTX C17 C11 SING N N 22 NTX C17 C16 DOUB Y N 23 NTX C5 C4 DOUB Y N 24 NTX C15 C16 SING Y N 25 NTX C15 C29 SING N N 26 NTX N6 C29 DOUB N N 27 NTX C3 C4 SING Y N 28 NTX C4 O2 SING N N 29 NTX C29 N5 SING N N 30 NTX O2 C9 SING N N 31 NTX C9 C18 SING N N 32 NTX C10 C18 DOUB Y N 33 NTX C10 C22 SING Y N 34 NTX C18 C19 SING Y N 35 NTX C22 C21 DOUB Y N 36 NTX C19 C20 DOUB Y N 37 NTX C21 C20 SING Y N 38 NTX C20 C28 SING N N 39 NTX C28 N2 DOUB N N 40 NTX C28 N3 SING N N 41 NTX N1 H1 SING N N 42 NTX N3 H2 SING N N 43 NTX N3 H3 SING N N 44 NTX C5 H4 SING N N 45 NTX C8 H5 SING N N 46 NTX C10 H6 SING N N 47 NTX C13 H7 SING N N 48 NTX C21 H8 SING N N 49 NTX C22 H9 SING N N 50 NTX C24 H10 SING N N 51 NTX C24 H11 SING N N 52 NTX C26 H12 SING N N 53 NTX C26 H13 SING N N 54 NTX C23 H14 SING N N 55 NTX C23 H15 SING N N 56 NTX C25 H16 SING N N 57 NTX N4 H17 SING N N 58 NTX N4 H18 SING N N 59 NTX C27 H20 SING N N 60 NTX C27 H21 SING N N 61 NTX C9 H22 SING N N 62 NTX C9 H23 SING N N 63 NTX N2 H24 SING N N 64 NTX C19 H25 SING N N 65 NTX C3 H26 SING N N 66 NTX C1 H27 SING N N 67 NTX C11 H28 SING N N 68 NTX C11 H29 SING N N 69 NTX C16 H30 SING N N 70 NTX N5 H31 SING N N 71 NTX N5 H32 SING N N 72 NTX N6 H33 SING N N 73 NTX C14 H34 SING N N 74 NTX C12 H35 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 NTX SMILES ACDLabs 12.01 "O=C(NC1CCC(N)CC1)c4cc(OCc2cccc(C(=[N@H])N)c2)cc(OCc3cccc(C(=[N@H])N)c3)c4" NTX InChI InChI 1.03 "InChI=1S/C29H34N6O3/c30-23-7-9-24(10-8-23)35-29(36)22-13-25(37-16-18-3-1-5-20(11-18)27(31)32)15-26(14-22)38-17-19-4-2-6-21(12-19)28(33)34/h1-6,11-15,23-24H,7-10,16-17,30H2,(H3,31,32)(H3,33,34)(H,35,36)/t23-,24-" NTX InChIKey InChI 1.03 UKPKEJBTCDGYRU-RQNOJGIXSA-N NTX SMILES_CANONICAL CACTVS 3.385 "N[C@H]1CC[C@@H](CC1)NC(=O)c2cc(OCc3cccc(c3)C(N)=N)cc(OCc4cccc(c4)C(N)=N)c2" NTX SMILES CACTVS 3.385 "N[CH]1CC[CH](CC1)NC(=O)c2cc(OCc3cccc(c3)C(N)=N)cc(OCc4cccc(c4)C(N)=N)c2" NTX SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "[H]/N=C(\N)/c1cc(ccc1)COc2cc(cc(c2)C(=O)NC3CCC(CC3)N)OCc4cc(ccc4)/C(=N/[H])/N" NTX SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(cc(c1)C(=N)N)COc2cc(cc(c2)OCc3cccc(c3)C(=N)N)C(=O)NC4CCC(CC4)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 NTX "SYSTEMATIC NAME" ACDLabs 12.01 "N-(trans-4-aminocyclohexyl)-3,5-bis[(3-carbamimidoylbenzyl)oxy]benzamide" NTX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-(4-azanylcyclohexyl)-3,5-bis[(3-carbamimidoylphenyl)methoxy]benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site NTX "Create component" 2014-01-22 PDBJ NTX "Initial release" 2014-05-28 RCSB #