data_58T # _chem_comp.id 58T _chem_comp.name "13-(METHYLAMINO)-23,24,25-TRIOXA-17,18,19,21-TETRAZATETRACYCLO-TRICOSA-1(3),2(10),4(11),12(14),13(18),16(19)-HEXAN-15-ONE" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H19 N5 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-09-08 _chem_comp.pdbx_modified_date 2016-02-26 _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 357.364 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 58T _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 5ANU _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 58T O3 O3 O 0 1 N N N 18.395 21.784 3.903 0.615 -4.178 0.222 O3 58T 1 58T C16 C16 C 0 1 N N N 17.495 21.115 4.367 1.003 -3.035 0.066 C16 58T 2 58T N4 N4 N 0 1 N N N 17.584 20.178 5.358 2.132 -2.519 0.588 N4 58T 3 58T C2 C2 C 0 1 Y N N 16.360 19.576 5.559 2.228 -1.190 0.185 C2 58T 4 58T N3 N3 N 0 1 N N N 16.191 21.102 3.920 0.373 -2.094 -0.659 N3 58T 5 58T C3 C3 C 0 1 Y N N 15.483 20.153 4.612 1.109 -0.923 -0.602 C3 58T 6 58T C15 C15 C 0 1 N N N 15.730 21.884 2.767 -0.873 -2.281 -1.402 C15 58T 7 58T C13 C13 C 0 1 Y N N 14.926 23.128 3.047 -2.046 -1.780 -0.611 C13 58T 8 58T C12 C12 C 0 1 Y N N 15.237 24.319 2.415 -3.141 -2.600 -0.411 C12 58T 9 58T C11 C11 C 0 1 Y N N 14.473 25.451 2.629 -4.221 -2.152 0.321 C11 58T 10 58T C10 C10 C 0 1 Y N N 13.336 25.390 3.415 -4.218 -0.874 0.847 C10 58T 11 58T C14 C14 C 0 1 Y N N 13.777 23.065 3.825 -2.041 -0.496 -0.099 C14 58T 12 58T C9 C9 C 0 1 Y N N 12.991 24.191 4.010 -3.128 -0.039 0.640 C9 58T 13 58T O2 O2 O 0 1 N N N 11.851 24.186 4.797 -3.128 1.214 1.164 O2 58T 14 58T C8 C8 C 0 1 N N N 11.763 23.308 5.936 -2.841 2.288 0.265 C8 58T 15 58T C7 C7 C 0 1 N N N 10.705 22.276 5.677 -2.089 3.392 1.012 C7 58T 16 58T O1 O1 O 0 1 N N N 11.311 21.226 4.962 -1.222 4.069 0.096 O1 58T 17 58T C6 C6 C 0 1 N N N 10.675 19.949 5.095 0.093 3.510 0.038 C6 58T 18 58T C5 C5 C 0 1 N N N 11.543 18.933 4.394 0.367 3.009 -1.380 C5 58T 19 58T O O O 0 1 N N N 12.555 18.474 5.326 1.683 2.459 -1.444 O 58T 20 58T C4 C4 C 0 1 Y N N 13.835 18.861 5.335 1.858 1.236 -0.889 C4 58T 21 58T N1 N1 N 0 1 Y N N 14.194 19.801 4.465 0.956 0.294 -1.114 N1 58T 22 58T N2 N2 N 0 1 Y N N 14.601 18.233 6.254 2.931 1.021 -0.147 N2 58T 23 58T C1 C1 C 0 1 Y N N 15.875 18.560 6.420 3.155 -0.169 0.406 C1 58T 24 58T N N N 0 1 N N N 16.627 17.949 7.346 4.281 -0.389 1.187 N 58T 25 58T C C C 0 1 N N N 16.187 16.808 8.109 5.242 0.694 1.408 C 58T 26 58T H4 H4 H 0 1 N N N 18.418 19.960 5.865 2.768 -2.992 1.148 H4 58T 27 58T H151 H151 H 0 0 N N N 16.621 22.188 2.198 -0.815 -1.734 -2.343 H151 58T 28 58T H152 H152 H 0 0 N N N 15.108 21.222 2.147 -1.009 -3.342 -1.613 H152 58T 29 58T H12 H12 H 0 1 N N N 16.085 24.365 1.748 -3.151 -3.595 -0.830 H12 58T 30 58T H14 H14 H 0 1 N N N 13.494 22.132 4.289 -1.193 0.151 -0.271 H14 58T 31 58T H11 H11 H 0 1 N N N 14.765 26.389 2.180 -5.070 -2.800 0.482 H11 58T 32 58T H10 H10 H 0 1 N N N 12.725 26.269 3.562 -5.064 -0.524 1.420 H10 58T 33 58T H81C H81C H 0 0 N N N 12.732 22.811 6.094 -2.226 1.921 -0.556 H81C 58T 34 58T H82C H82C H 0 0 N N N 11.499 23.890 6.831 -3.774 2.689 -0.131 H82C 58T 35 58T H71C H71C H 0 0 N N N 10.304 21.900 6.630 -2.804 4.101 1.429 H71C 58T 36 58T H72C H72C H 0 0 N N N 9.889 22.714 5.083 -1.499 2.951 1.815 H72C 58T 37 58T H61C H61C H 0 0 N N N 10.576 19.688 6.159 0.825 4.272 0.303 H61C 58T 38 58T H62C H62C H 0 0 N N N 9.678 19.976 4.630 0.165 2.677 0.738 H62C 58T 39 58T H51C H51C H 0 0 N N N 10.928 18.083 4.065 -0.361 2.242 -1.643 H51C 58T 40 58T H52C H52C H 0 0 N N N 12.025 19.396 3.520 0.287 3.841 -2.081 H52C 58T 41 58T H H H 0 1 N N N 17.457 17.656 6.872 4.431 -1.260 1.587 H 58T 42 58T HC1 HC1 H 0 1 N N N 16.986 16.497 8.798 5.646 1.022 0.450 HC1 58T 43 58T HC2 HC2 H 0 1 N N N 15.289 17.077 8.685 4.742 1.531 1.896 HC2 58T 44 58T HC3 HC3 H 0 1 N N N 15.950 15.979 7.426 6.054 0.336 2.041 HC3 58T 45 # 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 58T O3 C16 DOUB N N 1 58T C16 N4 SING N N 2 58T C16 N3 SING N N 3 58T N4 C2 SING N N 4 58T C2 C3 SING Y N 5 58T C2 C1 DOUB Y N 6 58T N3 C3 SING N N 7 58T N3 C15 SING N N 8 58T C3 N1 DOUB Y N 9 58T C15 C13 SING N N 10 58T C13 C12 SING Y N 11 58T C13 C14 DOUB Y N 12 58T C12 C11 DOUB Y N 13 58T C11 C10 SING Y N 14 58T C10 C9 DOUB Y N 15 58T C14 C9 SING Y N 16 58T C9 O2 SING N N 17 58T O2 C8 SING N N 18 58T C8 C7 SING N N 19 58T C7 O1 SING N N 20 58T O1 C6 SING N N 21 58T C6 C5 SING N N 22 58T C5 O SING N N 23 58T O C4 SING N N 24 58T C4 N1 SING Y N 25 58T C4 N2 DOUB Y N 26 58T N2 C1 SING Y N 27 58T C1 N SING N N 28 58T N C SING N N 29 58T N4 H4 SING N N 30 58T C15 H151 SING N N 31 58T C15 H152 SING N N 32 58T C12 H12 SING N N 33 58T C14 H14 SING N N 34 58T C11 H11 SING N N 35 58T C10 H10 SING N N 36 58T C8 H81C SING N N 37 58T C8 H82C SING N N 38 58T C7 H71C SING N N 39 58T C7 H72C SING N N 40 58T C6 H61C SING N N 41 58T C6 H62C SING N N 42 58T C5 H51C SING N N 43 58T C5 H52C SING N N 44 58T N H SING N N 45 58T C HC1 SING N N 46 58T C HC2 SING N N 47 58T C HC3 SING N N 48 # 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 58T InChI InChI 1.03 "InChI=1S/C17H19N5O4/c1-18-14-13-15-21-16(20-14)26-8-6-24-5-7-25-12-4-2-3-11(9-12)10-22(15)17(23)19-13/h2-4,9H,5-8,10H2,1H3,(H,19,23)(H,18,20,21)" 58T InChIKey InChI 1.03 OJHLJXROBUJUPQ-UHFFFAOYSA-N 58T SMILES_CANONICAL CACTVS 3.385 "CNc1nc2OCCOCCOc3cccc(CN4C(=O)Nc1c4n2)c3" 58T SMILES CACTVS 3.385 "CNc1nc2OCCOCCOc3cccc(CN4C(=O)Nc1c4n2)c3" 58T SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CNc1c2c3nc(n1)OCCOCCOc4cccc(c4)CN3C(=O)N2" 58T SMILES "OpenEye OEToolkits" 1.7.6 "CNc1c2c3nc(n1)OCCOCCOc4cccc(c4)CN3C(=O)N2" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 58T "Create component" 2015-09-08 EBI 58T "Initial release" 2016-03-02 RCSB #