data_Q62 # _chem_comp.id Q62 _chem_comp.name "~{N}-[(5~{S})-5-[[2,3-bis(oxidanyl)phenyl]carbonylamino]-6-oxidanylidene-6-(prop-2-ynylamino)hexyl]-2,3-bis(oxidanyl)benzamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H25 N3 O7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-05-19 _chem_comp.pdbx_modified_date 2020-07-24 _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 455.461 _chem_comp.one_letter_code ? _chem_comp.three_letter_code Q62 _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 6Z33 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 Q62 C4 C1 C 0 1 N N N -91.933 34.112 126.155 -3.398 2.527 -0.255 C4 Q62 1 Q62 C14 C2 C 0 1 Y N N -85.353 29.253 121.908 8.652 0.388 -0.922 C14 Q62 2 Q62 C5 C3 C 0 1 N N S -91.314 34.207 124.764 -2.464 1.445 0.222 C5 Q62 3 Q62 C6 C4 C 0 1 N N N -91.807 33.091 123.837 -1.042 1.755 -0.250 C6 Q62 4 Q62 C11 C5 C 0 1 Y N N -88.139 29.022 122.004 6.074 -0.180 -0.062 C11 Q62 5 Q62 C7 C6 C 0 1 N N N -91.223 31.722 124.171 -0.074 0.725 0.337 C7 Q62 6 Q62 C8 C7 C 0 1 N N N -92.188 30.576 123.991 1.348 1.035 -0.135 C8 Q62 7 Q62 C9 C8 C 0 1 N N N -91.721 29.488 123.037 2.316 0.006 0.452 C9 Q62 8 Q62 C10 C9 C 0 1 N N N -89.616 28.839 122.047 4.703 -0.478 0.394 C10 Q62 9 Q62 C12 C10 C 0 1 Y N N -87.420 28.686 120.853 6.312 0.905 -0.912 C12 Q62 10 Q62 C13 C11 C 0 1 Y N N -86.062 28.807 120.798 7.594 1.183 -1.331 C13 Q62 11 Q62 N1 N1 N 0 1 N N N -91.095 34.046 127.191 -3.196 3.806 0.121 N1 Q62 12 Q62 N2 N2 N 0 1 N N N -90.293 29.224 123.122 3.677 0.302 -0.001 N2 Q62 13 Q62 C3 C12 C 0 1 N N N -91.194 33.038 128.243 -4.101 4.859 -0.347 C3 Q62 14 Q62 N3 N3 N 0 1 N N N -89.872 34.170 124.920 -2.891 0.155 -0.326 N3 Q62 15 Q62 C1 C13 C 0 1 N N N -93.571 31.865 128.237 -3.325 7.190 0.635 C1 Q62 16 Q62 C2 C14 C 0 1 N N N -92.510 32.385 128.270 -3.669 6.156 0.199 C2 Q62 17 Q62 O1 O1 O 0 1 N N N -93.151 34.078 126.281 -4.329 2.249 -0.980 O1 Q62 18 Q62 O2 O2 O 0 1 N N N -90.201 28.403 121.065 4.498 -1.428 1.125 O2 Q62 19 Q62 C15 C15 C 0 1 Y N N -86.031 29.606 123.061 8.432 -0.697 -0.090 C15 Q62 20 Q62 O3 O3 O 0 1 N N N -85.359 30.111 124.142 9.474 -1.477 0.301 O3 Q62 21 Q62 C16 C16 C 0 1 Y N N -87.425 29.494 123.111 7.142 -0.988 0.346 C16 Q62 22 Q62 O4 O4 O 0 1 N N N -88.034 29.889 124.251 6.923 -2.043 1.171 O4 Q62 23 Q62 C17 C17 C 0 1 N N N -89.192 35.217 125.394 -3.839 -0.564 0.306 C17 Q62 24 Q62 O5 O5 O 0 1 N N N -89.732 36.302 125.617 -4.340 -0.143 1.330 O5 Q62 25 Q62 C18 C18 C 0 1 Y N N -87.719 35.048 125.556 -4.269 -1.863 -0.246 C18 Q62 26 Q62 C19 C19 C 0 1 Y N N -86.868 36.118 125.869 -3.695 -2.351 -1.424 C19 Q62 27 Q62 C20 C20 C 0 1 Y N N -85.517 35.934 125.995 -4.098 -3.565 -1.936 C20 Q62 28 Q62 C21 C21 C 0 1 Y N N -84.962 34.664 125.797 -5.072 -4.308 -1.289 C21 Q62 29 Q62 C22 C22 C 0 1 Y N N -85.776 33.591 125.479 -5.650 -3.838 -0.122 C22 Q62 30 Q62 O6 O6 O 0 1 N N N -85.261 32.340 125.301 -6.606 -4.574 0.507 O6 Q62 31 Q62 C23 C23 C 0 1 Y N N -87.151 33.783 125.344 -5.250 -2.617 0.410 C23 Q62 32 Q62 O7 O7 O 0 1 N N N -87.894 32.690 125.082 -5.813 -2.154 1.555 O7 Q62 33 Q62 H1 H1 H 0 1 N N N -84.276 29.324 121.870 9.654 0.611 -1.259 H1 Q62 34 Q62 H2 H2 H 0 1 N N N -91.605 35.172 124.323 -2.484 1.402 1.311 H2 Q62 35 Q62 H3 H3 H 0 1 N N N -91.527 33.347 122.804 -1.003 1.711 -1.339 H3 Q62 36 Q62 H4 H4 H 0 1 N N N -92.903 33.031 123.916 -0.757 2.753 0.083 H4 Q62 37 Q62 H5 H5 H 0 1 N N N -90.356 31.548 123.517 -0.113 0.770 1.425 H5 Q62 38 Q62 H6 H6 H 0 1 N N N -90.894 31.734 125.221 -0.359 -0.272 0.003 H6 Q62 39 Q62 H7 H7 H 0 1 N N N -93.135 30.984 123.607 1.387 0.991 -1.224 H7 Q62 40 Q62 H8 H8 H 0 1 N N N -92.360 30.116 124.975 1.632 2.033 0.198 H8 Q62 41 Q62 H9 H9 H 0 1 N N N -91.958 29.799 122.009 2.277 0.050 1.540 H9 Q62 42 Q62 H10 H10 H 0 1 N N N -92.263 28.560 123.273 2.031 -0.992 0.118 H10 Q62 43 Q62 H11 H11 H 0 1 N N N -87.952 28.322 119.987 5.490 1.526 -1.237 H11 Q62 44 Q62 H12 H12 H 0 1 N N N -85.536 28.555 119.889 7.776 2.027 -1.980 H12 Q62 45 Q62 H13 H13 H 0 1 N N N -90.361 34.722 127.250 -2.452 4.029 0.702 H13 Q62 46 Q62 H14 H14 H 0 1 N N N -89.819 29.333 123.995 3.840 1.059 -0.584 H14 Q62 47 Q62 H15 H15 H 0 1 N N N -90.423 32.272 128.072 -4.080 4.898 -1.436 H15 Q62 48 Q62 H16 H16 H 0 1 N N N -91.020 33.523 129.215 -5.115 4.642 -0.011 H16 Q62 49 Q62 H17 H17 H 0 1 N N N -89.375 33.340 124.666 -2.491 -0.181 -1.143 H17 Q62 50 Q62 H18 H18 H 0 1 N N N -94.522 31.399 128.207 -3.016 8.115 1.025 H18 Q62 51 Q62 H19 H19 H 0 1 N N N -85.976 30.297 124.840 9.898 -1.185 1.121 H19 Q62 52 Q62 H20 H20 H 0 1 N N N -87.379 30.173 124.878 6.733 -2.871 0.709 H20 Q62 53 Q62 H21 H21 H 0 1 N N N -87.285 37.104 126.013 -2.935 -1.776 -1.932 H21 Q62 54 Q62 H22 H22 H 0 1 N N N -84.880 36.769 126.247 -3.653 -3.938 -2.846 H22 Q62 55 Q62 H23 H23 H 0 1 N N N -83.896 34.521 125.893 -5.383 -5.258 -1.698 H23 Q62 56 Q62 H24 H24 H 0 1 N N N -84.319 32.364 125.424 -6.257 -5.194 1.162 H24 Q62 57 Q62 H25 H25 H 0 1 N N N -88.808 32.938 125.011 -5.354 -2.430 2.359 H25 Q62 58 # # 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 Q62 C13 C12 DOUB Y N 1 Q62 C13 C14 SING Y N 2 Q62 C12 C11 SING Y N 3 Q62 O2 C10 DOUB N N 4 Q62 C14 C15 DOUB Y N 5 Q62 C11 C10 SING N N 6 Q62 C11 C16 DOUB Y N 7 Q62 C10 N2 SING N N 8 Q62 C9 N2 SING N N 9 Q62 C9 C8 SING N N 10 Q62 C15 C16 SING Y N 11 Q62 C15 O3 SING N N 12 Q62 C16 O4 SING N N 13 Q62 C6 C7 SING N N 14 Q62 C6 C5 SING N N 15 Q62 C8 C7 SING N N 16 Q62 C5 N3 SING N N 17 Q62 C5 C4 SING N N 18 Q62 N3 C17 SING N N 19 Q62 O7 C23 SING N N 20 Q62 O6 C22 SING N N 21 Q62 C23 C22 DOUB Y N 22 Q62 C23 C18 SING Y N 23 Q62 C17 C18 SING N N 24 Q62 C17 O5 DOUB N N 25 Q62 C22 C21 SING Y N 26 Q62 C18 C19 DOUB Y N 27 Q62 C21 C20 DOUB Y N 28 Q62 C19 C20 SING Y N 29 Q62 C4 O1 DOUB N N 30 Q62 C4 N1 SING N N 31 Q62 N1 C3 SING N N 32 Q62 C1 C2 TRIP N N 33 Q62 C3 C2 SING N N 34 Q62 C14 H1 SING N N 35 Q62 C5 H2 SING N N 36 Q62 C6 H3 SING N N 37 Q62 C6 H4 SING N N 38 Q62 C7 H5 SING N N 39 Q62 C7 H6 SING N N 40 Q62 C8 H7 SING N N 41 Q62 C8 H8 SING N N 42 Q62 C9 H9 SING N N 43 Q62 C9 H10 SING N N 44 Q62 C12 H11 SING N N 45 Q62 C13 H12 SING N N 46 Q62 N1 H13 SING N N 47 Q62 N2 H14 SING N N 48 Q62 C3 H15 SING N N 49 Q62 C3 H16 SING N N 50 Q62 N3 H17 SING N N 51 Q62 C1 H18 SING N N 52 Q62 O3 H19 SING N N 53 Q62 O4 H20 SING N N 54 Q62 C19 H21 SING N N 55 Q62 C20 H22 SING N N 56 Q62 C21 H23 SING N N 57 Q62 O6 H24 SING N N 58 Q62 O7 H25 SING N N 59 # # 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 Q62 InChI InChI 1.03 "InChI=1S/C23H25N3O7/c1-2-12-24-23(33)16(26-22(32)15-8-6-11-18(28)20(15)30)9-3-4-13-25-21(31)14-7-5-10-17(27)19(14)29/h1,5-8,10-11,16,27-30H,3-4,9,12-13H2,(H,24,33)(H,25,31)(H,26,32)/t16-/m0/s1" Q62 InChIKey InChI 1.03 PCGZMSMZUKWVQZ-INIZCTEOSA-N Q62 SMILES_CANONICAL CACTVS 3.385 "Oc1cccc(C(=O)NCCCC[C@H](NC(=O)c2cccc(O)c2O)C(=O)NCC#C)c1O" Q62 SMILES CACTVS 3.385 "Oc1cccc(C(=O)NCCCC[CH](NC(=O)c2cccc(O)c2O)C(=O)NCC#C)c1O" Q62 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C#CCNC(=O)[C@H](CCCCNC(=O)c1cccc(c1O)O)NC(=O)c2cccc(c2O)O" Q62 SMILES "OpenEye OEToolkits" 2.0.7 "C#CCNC(=O)C(CCCCNC(=O)c1cccc(c1O)O)NC(=O)c2cccc(c2O)O" # _pdbx_chem_comp_identifier.comp_id Q62 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "~{N}-[(5~{S})-5-[[2,3-bis(oxidanyl)phenyl]carbonylamino]-6-oxidanylidene-6-(prop-2-ynylamino)hexyl]-2,3-bis(oxidanyl)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 Q62 "Create component" 2020-05-19 PDBE Q62 "Initial release" 2020-07-29 RCSB ##