data_5ST # _chem_comp.id 5ST _chem_comp.name "methyl ~{N}-[4-[2-[(1~{S})-1-[[4-(aminomethyl)cyclohexyl]carbonylamino]-2-phenyl-ethyl]pyridin-4-yl]phenyl]carbamate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C29 H34 N4 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-11-24 _chem_comp.pdbx_modified_date 2016-04-08 _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 486.605 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5ST _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 5EXM _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 5ST C13 C1 C 0 1 Y N N 44.638 -21.164 30.269 3.760 -0.413 -0.564 C13 5ST 1 5ST C18 C2 C 0 1 N N N 39.051 -18.460 29.070 -2.801 0.338 0.482 C18 5ST 2 5ST C17 C3 C 0 1 Y N N 41.411 -20.605 28.499 0.097 -1.033 -1.153 C17 5ST 3 5ST C16 C4 C 0 1 Y N N 46.523 -21.904 32.248 6.196 -0.000 0.688 C16 5ST 4 5ST C15 C5 C 0 1 Y N N 40.118 -23.293 28.671 -3.040 -2.835 0.028 C15 5ST 5 5ST C19 C6 C 0 1 N N N 48.845 -22.019 33.258 8.342 1.021 0.759 C19 5ST 6 5ST C20 C7 C 0 1 N N N 37.141 -16.929 29.520 -4.778 1.150 -0.775 C20 5ST 7 5ST C21 C8 C 0 1 N N N 38.926 -16.257 27.794 -4.434 1.826 1.606 C21 5ST 8 5ST C22 C9 C 0 1 N N N 36.245 -15.776 29.033 -5.725 2.336 -0.974 C22 5ST 9 5ST C23 C10 C 0 1 N N N 37.974 -15.156 27.282 -5.381 3.012 1.406 C23 5ST 10 5ST C24 C11 C 0 1 N N N 38.148 -17.413 28.463 -3.733 1.505 0.285 C24 5ST 11 5ST C11 C12 C 0 1 Y N N 42.310 -20.910 29.507 1.290 -0.838 -0.489 C11 5ST 12 5ST C12 C13 C 0 1 Y N N 43.122 -20.304 26.959 1.120 -0.826 -3.212 C12 5ST 13 5ST C27 C14 C 0 1 N N N 39.345 -22.074 28.195 -1.846 -2.543 -0.843 C27 5ST 14 5ST C1 C15 C 0 1 Y N N 41.648 -25.455 29.601 -5.232 -3.371 1.626 C1 5ST 15 5ST C2 C16 C 0 1 Y N N 40.741 -24.816 30.455 -5.377 -2.593 0.492 C2 5ST 16 5ST C3 C17 C 0 1 Y N N 41.805 -24.999 28.280 -3.993 -3.889 1.954 C3 5ST 17 5ST C4 C18 C 0 1 Y N N 44.265 -22.018 31.324 4.910 -0.206 -1.325 C4 5ST 18 5ST C5 C19 C 0 1 Y N N 45.955 -20.678 30.206 3.838 -0.412 0.828 C5 5ST 19 5ST C6 C20 C 0 1 Y N N 39.993 -23.726 29.994 -4.281 -2.325 -0.307 C6 5ST 20 5ST C7 C21 C 0 1 Y N N 41.044 -23.912 27.817 -2.897 -3.617 1.158 C7 5ST 21 5ST C8 C22 C 0 1 Y N N 45.194 -22.371 32.321 6.121 -0.000 -0.700 C8 5ST 22 5ST C9 C23 C 0 1 Y N N 46.901 -21.071 31.172 5.051 -0.206 1.449 C9 5ST 23 5ST C10 C24 C 0 1 Y N N 44.096 -20.566 27.923 2.355 -0.627 -2.629 C10 5ST 24 5ST C14 C25 C 0 1 Y N N 43.673 -20.833 29.232 2.455 -0.628 -1.235 C14 5ST 25 5ST C25 C26 C 0 1 N N N 37.080 -14.626 28.424 -6.426 2.657 0.347 C25 5ST 26 5ST C26 C27 C 0 1 N N N 50.824 -22.288 34.618 10.500 2.036 0.656 C26 5ST 27 5ST C28 C28 C 0 1 N N N 36.171 -13.468 27.976 -7.372 3.842 0.147 C28 5ST 28 5ST C29 C29 C 0 1 N N S 39.921 -20.760 28.796 -1.165 -1.260 -0.362 C29 5ST 29 5ST N30 N1 N 0 1 Y N N 41.789 -20.321 27.220 0.045 -1.020 -2.472 N30 5ST 30 5ST N31 N2 N 0 1 N N N 36.950 -12.377 27.466 -8.446 3.461 -0.780 N31 5ST 31 5ST N32 N3 N 0 1 N N N 47.467 -22.312 33.207 7.426 0.208 1.320 N32 5ST 32 5ST N33 N4 N 0 1 N N N 39.125 -19.634 28.356 -2.072 -0.124 -0.553 N33 5ST 33 5ST O34 O1 O 0 1 N N N 39.630 -18.273 30.139 -2.707 -0.186 1.571 O34 5ST 34 5ST O35 O2 O 0 1 N N N 49.462 -21.323 32.460 8.067 1.645 -0.247 O35 5ST 35 5ST O36 O3 O 0 1 N N N 49.438 -22.581 34.369 9.564 1.143 1.313 O36 5ST 36 5ST H1 H1 H 0 1 N N N 36.497 -17.776 29.801 -5.348 0.282 -0.445 H1 5ST 37 5ST H2 H2 H 0 1 N N N 37.701 -16.586 30.403 -4.279 0.922 -1.716 H2 5ST 38 5ST H3 H3 H 0 1 N N N 39.500 -16.657 26.945 -3.689 2.079 2.361 H3 5ST 39 5ST H4 H4 H 0 1 N N N 39.617 -15.819 28.529 -5.004 0.958 1.935 H4 5ST 40 5ST H5 H5 H 0 1 N N N 35.669 -15.387 29.885 -5.154 3.204 -1.304 H5 5ST 41 5ST H6 H6 H 0 1 N N N 35.554 -16.159 28.268 -6.469 2.083 -1.729 H6 5ST 42 5ST H7 H7 H 0 1 N N N 38.570 -14.325 26.876 -5.880 3.241 2.348 H7 5ST 43 5ST H8 H8 H 0 1 N N N 37.336 -15.572 26.489 -4.810 3.881 1.077 H8 5ST 44 5ST H9 H9 H 0 1 N N N 37.566 -17.905 27.670 -3.163 2.374 -0.044 H9 5ST 45 5ST H10 H10 H 0 1 N N N 41.961 -21.202 30.487 1.324 -0.846 0.590 H10 5ST 46 5ST H11 H11 H 0 1 N N N 43.444 -20.076 25.954 1.032 -0.822 -4.288 H11 5ST 47 5ST H12 H12 H 0 1 N N N 39.403 -22.020 27.098 -1.141 -3.372 -0.784 H12 5ST 48 5ST H13 H13 H 0 1 N N N 38.294 -22.176 28.502 -2.172 -2.416 -1.876 H13 5ST 49 5ST H14 H14 H 0 1 N N N 42.226 -26.296 29.956 -6.086 -3.573 2.255 H14 5ST 50 5ST H15 H15 H 0 1 N N N 40.618 -25.164 31.470 -6.345 -2.188 0.235 H15 5ST 51 5ST H16 H16 H 0 1 N N N 42.510 -25.484 27.621 -3.880 -4.497 2.840 H16 5ST 52 5ST H17 H17 H 0 1 N N N 43.258 -22.406 31.369 4.852 -0.207 -2.404 H17 5ST 53 5ST H18 H18 H 0 1 N N N 46.242 -20.001 29.415 2.948 -0.572 1.419 H18 5ST 54 5ST H19 H19 H 0 1 N N N 39.316 -23.217 30.664 -4.395 -1.718 -1.193 H19 5ST 55 5ST H20 H20 H 0 1 N N N 41.171 -23.554 26.806 -1.927 -4.015 1.420 H20 5ST 56 5ST H21 H21 H 0 1 N N N 44.889 -23.001 33.144 7.012 0.161 -1.289 H21 5ST 57 5ST H22 H22 H 0 1 N N N 47.923 -20.733 31.089 5.112 -0.205 2.527 H22 5ST 58 5ST H23 H23 H 0 1 N N N 45.145 -20.563 27.668 3.231 -0.469 -3.241 H23 5ST 59 5ST H24 H24 H 0 1 N N N 37.743 -14.243 29.214 -6.996 1.788 0.676 H24 5ST 60 5ST H25 H25 H 0 1 N N N 51.150 -22.805 35.533 11.443 2.042 1.203 H25 5ST 61 5ST H26 H26 H 0 1 N N N 51.430 -22.632 33.767 10.674 1.694 -0.364 H26 5ST 62 5ST H27 H27 H 0 1 N N N 50.952 -21.203 34.745 10.087 3.045 0.635 H27 5ST 63 5ST H28 H28 H 0 1 N N N 35.581 -13.119 28.836 -7.805 4.128 1.106 H28 5ST 64 5ST H29 H29 H 0 1 N N N 35.493 -13.826 27.188 -6.818 4.685 -0.266 H29 5ST 65 5ST H30 H30 H 0 1 N N N 39.818 -20.841 29.888 -0.919 -1.354 0.696 H30 5ST 66 5ST H31 H31 H 0 1 N N N 36.341 -11.637 27.181 -9.085 4.227 -0.929 H31 5ST 67 5ST H32 H32 H 0 1 N N N 37.566 -12.045 28.180 -8.068 3.131 -1.655 H32 5ST 68 5ST H34 H34 H 0 1 N N N 47.116 -22.884 33.948 7.619 -0.233 2.162 H34 5ST 69 5ST H35 H35 H 0 1 N N N 38.610 -19.712 27.502 -2.147 0.294 -1.425 H35 5ST 70 # 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 5ST C12 N30 DOUB Y N 1 5ST C12 C10 SING Y N 2 5ST N30 C17 SING Y N 3 5ST C23 C21 SING N N 4 5ST C23 C25 SING N N 5 5ST N31 C28 SING N N 6 5ST C21 C24 SING N N 7 5ST C7 C3 DOUB Y N 8 5ST C7 C15 SING Y N 9 5ST C10 C14 DOUB Y N 10 5ST C28 C25 SING N N 11 5ST C27 C15 SING N N 12 5ST C27 C29 SING N N 13 5ST C3 C1 SING Y N 14 5ST N33 C29 SING N N 15 5ST N33 C18 SING N N 16 5ST C25 C22 SING N N 17 5ST C24 C18 SING N N 18 5ST C24 C20 SING N N 19 5ST C17 C29 SING N N 20 5ST C17 C11 DOUB Y N 21 5ST C15 C6 DOUB Y N 22 5ST C22 C20 SING N N 23 5ST C18 O34 DOUB N N 24 5ST C14 C11 SING Y N 25 5ST C14 C13 SING N N 26 5ST C1 C2 DOUB Y N 27 5ST C6 C2 SING Y N 28 5ST C5 C13 DOUB Y N 29 5ST C5 C9 SING Y N 30 5ST C13 C4 SING Y N 31 5ST C9 C16 DOUB Y N 32 5ST C4 C8 DOUB Y N 33 5ST C16 C8 SING Y N 34 5ST C16 N32 SING N N 35 5ST O35 C19 DOUB N N 36 5ST N32 C19 SING N N 37 5ST C19 O36 SING N N 38 5ST O36 C26 SING N N 39 5ST C20 H1 SING N N 40 5ST C20 H2 SING N N 41 5ST C21 H3 SING N N 42 5ST C21 H4 SING N N 43 5ST C22 H5 SING N N 44 5ST C22 H6 SING N N 45 5ST C23 H7 SING N N 46 5ST C23 H8 SING N N 47 5ST C24 H9 SING N N 48 5ST C11 H10 SING N N 49 5ST C12 H11 SING N N 50 5ST C27 H12 SING N N 51 5ST C27 H13 SING N N 52 5ST C1 H14 SING N N 53 5ST C2 H15 SING N N 54 5ST C3 H16 SING N N 55 5ST C4 H17 SING N N 56 5ST C5 H18 SING N N 57 5ST C6 H19 SING N N 58 5ST C7 H20 SING N N 59 5ST C8 H21 SING N N 60 5ST C9 H22 SING N N 61 5ST C10 H23 SING N N 62 5ST C25 H24 SING N N 63 5ST C26 H25 SING N N 64 5ST C26 H26 SING N N 65 5ST C26 H27 SING N N 66 5ST C28 H28 SING N N 67 5ST C28 H29 SING N N 68 5ST C29 H30 SING N N 69 5ST N31 H31 SING N N 70 5ST N31 H32 SING N N 71 5ST N32 H34 SING N N 72 5ST N33 H35 SING N N 73 # 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 5ST InChI InChI 1.03 "InChI=1S/C29H34N4O3/c1-36-29(35)32-25-13-11-22(12-14-25)24-15-16-31-26(18-24)27(17-20-5-3-2-4-6-20)33-28(34)23-9-7-21(19-30)8-10-23/h2-6,11-16,18,21,23,27H,7-10,17,19,30H2,1H3,(H,32,35)(H,33,34)/t21-,23-,27-/m0/s1" 5ST InChIKey InChI 1.03 YAJFVXIHHOXQOV-MYIHVTGJSA-N 5ST SMILES_CANONICAL CACTVS 3.385 "COC(=O)Nc1ccc(cc1)c2ccnc(c2)[C@H](Cc3ccccc3)NC(=O)[C@H]4CC[C@H](CN)CC4" 5ST SMILES CACTVS 3.385 "COC(=O)Nc1ccc(cc1)c2ccnc(c2)[CH](Cc3ccccc3)NC(=O)[CH]4CC[CH](CN)CC4" 5ST SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "COC(=O)Nc1ccc(cc1)c2ccnc(c2)[C@H](Cc3ccccc3)NC(=O)C4CCC(CC4)CN" 5ST SMILES "OpenEye OEToolkits" 2.0.4 "COC(=O)Nc1ccc(cc1)c2ccnc(c2)C(Cc3ccccc3)NC(=O)C4CCC(CC4)CN" # 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 5ST "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "methyl ~{N}-[4-[2-[(1~{S})-1-[[4-(aminomethyl)cyclohexyl]carbonylamino]-2-phenyl-ethyl]pyridin-4-yl]phenyl]carbamate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5ST "Create component" 2015-11-24 RCSB 5ST "Initial release" 2016-04-13 RCSB #