data_NT4 # _chem_comp.id NT4 _chem_comp.name "N-(trans-4-aminocyclohexyl)-3,5-bis(4-carbamimidoylphenoxy)benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H30 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 486.566 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NT4 _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 4O9V _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 NT4 N1 N1 N 0 1 N N N 19.983 7.539 26.960 -3.585 -0.693 -0.049 N1 NT4 1 NT4 N3 N3 N 0 1 N N N 13.088 13.774 25.829 7.154 -4.656 0.292 N3 NT4 2 NT4 C4 C4 C 0 1 Y N N 16.650 7.680 23.788 1.158 -0.773 -1.086 C4 NT4 3 NT4 C5 C5 C 0 1 Y N N 17.165 7.782 25.083 -0.131 -1.236 -1.294 C5 NT4 4 NT4 C6 C6 C 0 1 Y N N 18.150 6.881 25.527 -1.188 -0.710 -0.550 C6 NT4 5 NT4 C7 C7 C 0 1 N N N 18.720 7.103 26.918 -2.565 -1.202 -0.768 C7 NT4 6 NT4 C8 C8 C 0 1 N N N 20.810 7.809 28.111 -4.949 -1.180 -0.265 C8 NT4 7 NT4 C10 C10 C 0 1 Y N N 15.071 9.466 23.968 3.119 -2.026 -1.157 C10 NT4 8 NT4 C13 C13 C 0 1 Y N N 21.540 2.622 21.427 1.324 5.544 0.159 C13 NT4 9 NT4 C15 C15 C 0 1 Y N N 20.600 4.645 22.419 1.195 3.970 1.968 C15 NT4 10 NT4 C17 C17 C 0 1 Y N N 13.738 10.136 25.836 5.204 -3.209 -1.168 C17 NT4 11 NT4 C20 C20 C 0 1 Y N N 15.148 10.789 23.511 2.937 -2.343 0.184 C20 NT4 12 NT4 C21 C21 C 0 1 N N N 21.946 8.680 27.609 -5.178 -2.443 0.567 C21 NT4 13 NT4 C22 C22 C 0 1 N N N 22.971 9.022 28.699 -6.603 -2.952 0.341 C22 NT4 14 NT4 C24 C24 C 0 1 N N N 21.183 8.867 30.361 -7.374 -0.611 -0.068 C24 NT4 15 NT4 C26 C26 C 0 1 N N N 13.096 12.525 26.215 6.043 -4.332 0.891 C26 NT4 16 NT4 O1 O1 O 0 1 N N N 18.038 6.935 27.906 -2.778 -2.066 -1.597 O1 NT4 17 NT4 C23 C23 C 0 1 N N N 22.207 9.824 29.731 -7.603 -1.874 0.765 C23 NT4 18 NT4 N2 N2 N 0 1 N N N 23.095 10.473 30.708 -8.971 -2.362 0.548 N2 NT4 19 NT4 C25 C25 C 0 1 N N N 20.109 8.429 29.342 -5.949 -0.102 0.158 C25 NT4 20 NT4 O3 O3 O 0 1 N N N 15.687 8.463 23.254 2.188 -1.285 -1.809 O3 NT4 21 NT4 C16 C16 C 0 1 Y N N 14.377 9.135 25.116 4.254 -2.461 -1.829 C16 NT4 22 NT4 C18 C18 C 0 1 Y N N 13.839 11.480 25.413 5.025 -3.530 0.178 C18 NT4 23 NT4 N4 N4 N 0 1 N N N 12.319 12.176 27.237 5.816 -4.738 2.189 N4 NT4 24 NT4 C19 C19 C 0 1 Y N N 14.529 11.791 24.253 3.883 -3.091 0.851 C19 NT4 25 NT4 C3 C3 C 0 1 Y N N 17.039 6.663 22.976 1.398 0.217 -0.143 C3 NT4 26 NT4 C2 C2 C 0 1 Y N N 17.995 5.763 23.384 0.349 0.747 0.595 C2 NT4 27 NT4 C1 C1 C 0 1 Y N N 18.562 5.843 24.674 -0.942 0.281 0.401 C1 NT4 28 NT4 O2 O2 O 0 1 N N N 18.210 4.838 22.371 0.589 1.715 1.517 O2 NT4 29 NT4 C9 C9 C 0 1 Y N N 19.326 4.162 22.085 0.831 2.974 1.070 C9 NT4 30 NT4 C11 C11 C 0 1 Y N N 19.127 2.940 21.436 0.714 3.264 -0.284 C11 NT4 31 NT4 C12 C12 C 0 1 Y N N 20.236 2.161 21.114 0.959 4.541 -0.740 C12 NT4 32 NT4 C27 C27 C 0 1 N N N 22.731 1.735 21.082 1.582 6.917 -0.327 C27 NT4 33 NT4 N5 N5 N 0 1 N N N 23.613 1.467 22.043 1.363 7.232 -1.650 N5 NT4 34 NT4 N6 N6 N 0 1 N N N 22.902 1.172 19.868 2.016 7.829 0.497 N6 NT4 35 NT4 C14 C14 C 0 1 Y N N 21.719 3.870 22.073 1.441 5.249 1.518 C14 NT4 36 NT4 H1 H1 H 0 1 N N N 20.414 7.700 26.072 -3.414 -0.006 0.615 H1 NT4 37 NT4 H2 H2 H 0 1 N N N 12.468 14.332 26.380 7.821 -5.183 0.760 H2 NT4 38 NT4 H3 H3 H 0 1 N N N 16.806 8.555 25.746 -0.318 -2.003 -2.031 H3 NT4 39 NT4 H4 H4 H 0 1 N N N 21.253 6.858 28.443 -5.089 -1.411 -1.321 H4 NT4 40 NT4 H5 H5 H 0 1 N N N 20.717 5.589 22.930 1.284 3.742 3.020 H5 NT4 41 NT4 H6 H6 H 0 1 N N N 13.165 9.887 26.717 6.087 -3.547 -1.691 H6 NT4 42 NT4 H7 H7 H 0 1 N N N 15.678 11.026 22.600 2.054 -2.003 0.704 H7 NT4 43 NT4 H8 H8 H 0 1 N N N 22.463 8.147 26.797 -4.466 -3.211 0.266 H8 NT4 44 NT4 H9 H9 H 0 1 N N N 21.522 9.618 27.220 -5.038 -2.212 1.623 H9 NT4 45 NT4 H10 H10 H 0 1 N N N 23.376 8.103 29.148 -6.743 -3.183 -0.715 H10 NT4 46 NT4 H11 H11 H 0 1 N N N 23.794 9.619 28.280 -6.766 -3.852 0.935 H11 NT4 47 NT4 H12 H12 H 0 1 N N N 20.690 9.376 31.202 -7.514 -0.842 -1.124 H12 NT4 48 NT4 H13 H13 H 0 1 N N N 21.709 7.974 30.730 -8.086 0.157 0.234 H13 NT4 49 NT4 H14 H14 H 0 1 N N N 21.646 10.607 29.200 -7.463 -1.643 1.821 H14 NT4 50 NT4 H15 H15 H 0 1 N N N 22.547 10.989 31.366 -9.650 -1.668 0.820 H15 NT4 51 NT4 H16 H16 H 0 1 N N N 23.626 9.776 31.190 -9.106 -2.644 -0.412 H16 NT4 52 NT4 H18 H18 H 0 1 N N N 19.518 9.303 29.029 -5.809 0.129 1.214 H18 NT4 53 NT4 H19 H19 H 0 1 N N N 19.445 7.683 29.803 -5.786 0.798 -0.435 H19 NT4 54 NT4 H20 H20 H 0 1 N N N 14.332 8.109 25.450 4.392 -2.213 -2.871 H20 NT4 55 NT4 H21 H21 H 0 1 N N N 11.749 12.862 27.689 6.449 -5.324 2.631 H21 NT4 56 NT4 H22 H22 H 0 1 N N N 12.305 11.227 27.553 5.023 -4.436 2.659 H22 NT4 57 NT4 H23 H23 H 0 1 N N N 14.587 12.817 23.922 3.742 -3.337 1.893 H23 NT4 58 NT4 H24 H24 H 0 1 N N N 16.592 6.560 21.998 2.402 0.582 0.010 H24 NT4 59 NT4 H25 H25 H 0 1 N N N 19.297 5.122 24.999 -1.758 0.694 0.975 H25 NT4 60 NT4 H26 H26 H 0 1 N N N 18.130 2.606 21.188 0.432 2.487 -0.979 H26 NT4 61 NT4 H27 H27 H 0 1 N N N 20.103 1.207 20.626 0.867 4.765 -1.793 H27 NT4 62 NT4 H28 H28 H 0 1 N N N 23.484 1.845 22.960 0.970 6.576 -2.247 H28 NT4 63 NT4 H29 H29 H 0 1 N N N 24.405 0.888 21.848 1.601 8.111 -1.985 H29 NT4 64 NT4 H30 H30 H 0 1 N N N 23.715 0.590 19.836 2.184 8.729 0.179 H30 NT4 65 NT4 H31 H31 H 0 1 N N N 22.714 4.225 22.299 1.724 6.023 2.217 H31 NT4 66 # 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 NT4 N6 C27 DOUB N N 1 NT4 C27 C13 SING N N 2 NT4 C27 N5 SING N N 3 NT4 C12 C13 DOUB Y N 4 NT4 C12 C11 SING Y N 5 NT4 C13 C14 SING Y N 6 NT4 C11 C9 DOUB Y N 7 NT4 C14 C15 DOUB Y N 8 NT4 C9 O2 SING N N 9 NT4 C9 C15 SING Y N 10 NT4 O2 C2 SING N N 11 NT4 C3 C2 DOUB Y N 12 NT4 C3 C4 SING Y N 13 NT4 O3 C4 SING N N 14 NT4 O3 C10 SING N N 15 NT4 C2 C1 SING Y N 16 NT4 C20 C10 DOUB Y N 17 NT4 C20 C19 SING Y N 18 NT4 C4 C5 DOUB Y N 19 NT4 C10 C16 SING Y N 20 NT4 C19 C18 DOUB Y N 21 NT4 C1 C6 DOUB Y N 22 NT4 C5 C6 SING Y N 23 NT4 C16 C17 DOUB Y N 24 NT4 C18 C17 SING Y N 25 NT4 C18 C26 SING N N 26 NT4 C6 C7 SING N N 27 NT4 N3 C26 DOUB N N 28 NT4 C26 N4 SING N N 29 NT4 C7 N1 SING N N 30 NT4 C7 O1 DOUB N N 31 NT4 N1 C8 SING N N 32 NT4 C21 C8 SING N N 33 NT4 C21 C22 SING N N 34 NT4 C8 C25 SING N N 35 NT4 C22 C23 SING N N 36 NT4 C25 C24 SING N N 37 NT4 C23 C24 SING N N 38 NT4 C23 N2 SING N N 39 NT4 N1 H1 SING N N 40 NT4 N3 H2 SING N N 41 NT4 C5 H3 SING N N 42 NT4 C8 H4 SING N N 43 NT4 C15 H5 SING N N 44 NT4 C17 H6 SING N N 45 NT4 C20 H7 SING N N 46 NT4 C21 H8 SING N N 47 NT4 C21 H9 SING N N 48 NT4 C22 H10 SING N N 49 NT4 C22 H11 SING N N 50 NT4 C24 H12 SING N N 51 NT4 C24 H13 SING N N 52 NT4 C23 H14 SING N N 53 NT4 N2 H15 SING N N 54 NT4 N2 H16 SING N N 55 NT4 C25 H18 SING N N 56 NT4 C25 H19 SING N N 57 NT4 C16 H20 SING N N 58 NT4 N4 H21 SING N N 59 NT4 N4 H22 SING N N 60 NT4 C19 H23 SING N N 61 NT4 C3 H24 SING N N 62 NT4 C1 H25 SING N N 63 NT4 C11 H26 SING N N 64 NT4 C12 H27 SING N N 65 NT4 N5 H28 SING N N 66 NT4 N5 H29 SING N N 67 NT4 N6 H30 SING N N 68 NT4 C14 H31 SING N N 69 # 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 NT4 SMILES ACDLabs 12.01 "O=C(NC1CCC(N)CC1)c4cc(Oc2ccc(C(=[N@H])N)cc2)cc(Oc3ccc(C(=[N@H])N)cc3)c4" NT4 InChI InChI 1.03 "InChI=1S/C27H30N6O3/c28-19-5-7-20(8-6-19)33-27(34)18-13-23(35-21-9-1-16(2-10-21)25(29)30)15-24(14-18)36-22-11-3-17(4-12-22)26(31)32/h1-4,9-15,19-20H,5-8,28H2,(H3,29,30)(H3,31,32)(H,33,34)/t19-,20-" NT4 InChIKey InChI 1.03 PCTUHSSCHRLPLB-MXVIHJGJSA-N NT4 SMILES_CANONICAL CACTVS 3.385 "N[C@H]1CC[C@@H](CC1)NC(=O)c2cc(Oc3ccc(cc3)C(N)=N)cc(Oc4ccc(cc4)C(N)=N)c2" NT4 SMILES CACTVS 3.385 "N[CH]1CC[CH](CC1)NC(=O)c2cc(Oc3ccc(cc3)C(N)=N)cc(Oc4ccc(cc4)C(N)=N)c2" NT4 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "[H]/N=C(\N)/c1ccc(cc1)Oc2cc(cc(c2)C(=O)NC3CCC(CC3)N)Oc4ccc(cc4)/C(=N/[H])/N" NT4 SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1C(=N)N)Oc2cc(cc(c2)Oc3ccc(cc3)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 NT4 "SYSTEMATIC NAME" ACDLabs 12.01 "N-(trans-4-aminocyclohexyl)-3,5-bis(4-carbamimidoylphenoxy)benzamide" NT4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-(4-azanylcyclohexyl)-3,5-bis(4-carbamimidoylphenoxy)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 NT4 "Create component" 2014-01-22 PDBJ NT4 "Initial release" 2014-05-28 RCSB #