data_M8J # _chem_comp.id M8J _chem_comp.name "2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-(4-sulfamoylphenyl)acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H18 N4 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-03-27 _chem_comp.pdbx_modified_date 2019-06-07 _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 366.392 _chem_comp.one_letter_code ? _chem_comp.three_letter_code M8J _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 6ODZ _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 M8J C14 C1 C 0 1 Y N N -2.394 5.392 84.654 -1.972 0.168 0.655 C14 M8J 1 M8J C22 C2 C 0 1 Y N N -0.217 4.366 84.767 -2.864 1.695 -0.973 C22 M8J 2 M8J C15 C3 C 0 1 Y N N -2.922 4.348 85.386 -3.185 -0.489 0.699 C15 M8J 3 M8J C21 C4 C 0 1 Y N N -0.745 3.333 85.501 -4.072 1.027 -0.932 C21 M8J 4 M8J C13 C5 C 0 1 Y N N -1.051 5.376 84.354 -1.807 1.264 -0.183 C13 M8J 5 M8J C16 C6 C 0 1 Y N N -2.094 3.321 85.812 -4.235 -0.060 -0.093 C16 M8J 6 M8J C2 C7 C 0 1 N N N -0.697 9.428 80.551 3.645 0.427 -0.821 C2 M8J 7 M8J C24 C8 C 0 1 N N N 0.510 10.471 82.155 3.424 0.612 1.387 C24 M8J 8 M8J C11 C9 C 0 1 N N N -0.943 7.319 82.849 0.569 1.246 -0.061 C11 M8J 9 M8J C5 C10 C 0 1 N N N -1.454 12.778 79.210 5.865 -2.566 -0.299 C5 M8J 10 M8J C6 C11 C 0 1 N N N -2.499 12.629 80.299 6.885 -1.412 -0.293 C6 M8J 11 M8J C4 C12 C 0 1 N N N -0.820 11.427 79.040 4.482 -1.934 -0.573 C4 M8J 12 M8J C7 C13 C 0 1 N N N -2.451 11.182 80.716 6.089 -0.116 -0.565 C7 M8J 13 M8J C3 C14 C 0 1 N N N -1.005 10.863 80.419 4.652 -0.467 -0.152 C3 M8J 14 M8J C10 C15 C 0 1 N N N 0.295 7.990 82.256 1.883 1.980 0.007 C10 M8J 15 M8J N8 N1 N 0 1 N N N -0.043 11.406 81.336 4.432 -0.279 1.278 N8 M8J 16 M8J N9 N2 N 0 1 N N N 0.126 9.271 81.620 2.972 1.017 0.192 N9 M8J 17 M8J N19 N3 N 0 1 N N N -2.226 0.577 86.076 -6.692 -0.172 1.140 N19 M8J 18 M8J N12 N4 N 0 1 N N N -0.390 6.361 83.623 -0.578 1.932 -0.229 N12 M8J 19 M8J O1 O1 O 0 1 N N N -1.141 8.560 79.825 3.476 0.587 -2.010 O1 M8J 20 M8J O25 O2 O 0 1 N N N 1.183 10.663 83.158 2.977 1.002 2.447 O25 M8J 21 M8J O23 O3 O 0 1 N N N -2.151 7.506 82.679 0.544 0.037 0.035 O23 M8J 22 M8J O18 O4 O 0 1 N N N -2.204 2.126 88.084 -6.431 -0.635 -1.270 O18 M8J 23 M8J O20 O5 O 0 1 N N N -4.202 2.077 86.646 -5.506 -2.216 0.431 O20 M8J 24 M8J S17 S1 S 0 1 N N N -2.765 1.976 86.768 -5.781 -0.902 -0.034 S17 M8J 25 M8J H1 H1 H 0 1 N N N -3.022 6.206 84.323 -1.153 -0.167 1.274 H1 M8J 26 M8J H2 H2 H 0 1 N N N 0.834 4.384 84.519 -2.738 2.544 -1.628 H2 M8J 27 M8J H3 H3 H 0 1 N N N -3.975 4.331 85.626 -3.315 -1.339 1.353 H3 M8J 28 M8J H4 H4 H 0 1 N N N -0.107 2.529 85.836 -4.891 1.355 -1.555 H4 M8J 29 M8J H5 H5 H 0 1 N N N -0.697 13.518 79.508 6.112 -3.279 -1.085 H5 M8J 30 M8J H6 H6 H 0 1 N N N -1.928 13.097 78.270 5.862 -3.066 0.670 H6 M8J 31 M8J H7 H7 H 0 1 N N N -2.260 13.282 81.152 7.375 -1.352 0.678 H7 M8J 32 M8J H8 H8 H 0 1 N N N -3.496 12.883 79.911 7.626 -1.566 -1.077 H8 M8J 33 M8J H9 H9 H 0 1 N N N -1.343 10.826 78.282 4.235 -2.001 -1.633 H9 M8J 34 M8J H10 H10 H 0 1 N N N 0.244 11.508 78.774 3.714 -2.418 0.030 H10 M8J 35 M8J H11 H11 H 0 1 N N N -2.684 11.058 81.784 6.473 0.702 0.045 H11 M8J 36 M8J H12 H12 H 0 1 N N N -3.136 10.563 80.117 6.132 0.144 -1.622 H12 M8J 37 M8J H13 H13 H 0 1 N N N 0.712 7.303 81.505 2.040 2.532 -0.920 H13 M8J 38 M8J H14 H14 H 0 1 N N N 1.019 8.123 83.073 1.867 2.676 0.846 H14 M8J 39 M8J H15 H15 H 0 1 N N N 0.197 12.376 81.369 4.913 -0.708 2.004 H15 M8J 40 M8J H16 H16 H 0 1 N N N -2.582 -0.206 86.586 -7.659 -0.155 1.064 H16 M8J 41 M8J H17 H17 H 0 1 N N N -2.543 0.530 85.129 -6.259 0.240 1.905 H17 M8J 42 M8J H18 H18 H 0 1 N N N 0.608 6.358 83.678 -0.553 2.890 -0.383 H18 M8J 43 # # 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 M8J C4 C5 SING N N 1 M8J C4 C3 SING N N 2 M8J C5 C6 SING N N 3 M8J O1 C2 DOUB N N 4 M8J C6 C7 SING N N 5 M8J C3 C2 SING N N 6 M8J C3 C7 SING N N 7 M8J C3 N8 SING N N 8 M8J C2 N9 SING N N 9 M8J N8 C24 SING N N 10 M8J N9 C24 SING N N 11 M8J N9 C10 SING N N 12 M8J C24 O25 DOUB N N 13 M8J C10 C11 SING N N 14 M8J O23 C11 DOUB N N 15 M8J C11 N12 SING N N 16 M8J N12 C13 SING N N 17 M8J C13 C14 DOUB Y N 18 M8J C13 C22 SING Y N 19 M8J C14 C15 SING Y N 20 M8J C22 C21 DOUB Y N 21 M8J C15 C16 DOUB Y N 22 M8J C21 C16 SING Y N 23 M8J C16 S17 SING N N 24 M8J N19 S17 SING N N 25 M8J O20 S17 DOUB N N 26 M8J S17 O18 DOUB N N 27 M8J C14 H1 SING N N 28 M8J C22 H2 SING N N 29 M8J C15 H3 SING N N 30 M8J C21 H4 SING N N 31 M8J C5 H5 SING N N 32 M8J C5 H6 SING N N 33 M8J C6 H7 SING N N 34 M8J C6 H8 SING N N 35 M8J C4 H9 SING N N 36 M8J C4 H10 SING N N 37 M8J C7 H11 SING N N 38 M8J C7 H12 SING N N 39 M8J C10 H13 SING N N 40 M8J C10 H14 SING N N 41 M8J N8 H15 SING N N 42 M8J N19 H16 SING N N 43 M8J N19 H17 SING N N 44 M8J N12 H18 SING N N 45 # # 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 M8J SMILES ACDLabs 12.01 "c1cc(ccc1NC(CN3C(C2(CCCC2)NC3=O)=O)=O)S(N)(=O)=O" M8J InChI InChI 1.03 "InChI=1S/C15H18N4O5S/c16-25(23,24)11-5-3-10(4-6-11)17-12(20)9-19-13(21)15(18-14(19)22)7-1-2-8-15/h3-6H,1-2,7-9H2,(H,17,20)(H,18,22)(H2,16,23,24)" M8J InChIKey InChI 1.03 PWGCLXASZRXSOJ-UHFFFAOYSA-N M8J SMILES_CANONICAL CACTVS 3.385 "N[S](=O)(=O)c1ccc(NC(=O)CN2C(=O)NC3(CCCC3)C2=O)cc1" M8J SMILES CACTVS 3.385 "N[S](=O)(=O)c1ccc(NC(=O)CN2C(=O)NC3(CCCC3)C2=O)cc1" M8J SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1NC(=O)CN2C(=O)C3(CCCC3)NC2=O)S(=O)(=O)N" M8J SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1NC(=O)CN2C(=O)C3(CCCC3)NC2=O)S(=O)(=O)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 M8J "SYSTEMATIC NAME" ACDLabs 12.01 "2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-(4-sulfamoylphenyl)acetamide" M8J "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-[2,4-bis(oxidanylidene)-1,3-diazaspiro[4.4]nonan-3-yl]-~{N}-(4-sulfamoylphenyl)ethanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site M8J "Create component" 2019-03-27 RCSB M8J "Initial release" 2019-06-12 RCSB ##