data_M8S # _chem_comp.id M8S _chem_comp.name "2-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)-N-(4-sulfamoylphenyl)acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H22 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 394.445 _chem_comp.one_letter_code ? _chem_comp.three_letter_code M8S _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 6OE0 _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 M8S C16 C1 C 0 1 Y N N -0.869 4.553 84.636 -2.400 0.066 0.654 C16 M8S 1 M8S C24 C2 C 0 1 Y N N -3.088 5.423 84.741 -3.412 1.881 -0.553 C24 M8S 2 M8S C17 C3 C 0 1 Y N N -1.245 3.437 85.392 -3.582 -0.644 0.572 C17 M8S 3 M8S C23 C4 C 0 1 Y N N -3.439 4.330 85.491 -4.588 1.161 -0.641 C23 M8S 4 M8S C15 C5 C 0 1 Y N N -1.799 5.524 84.301 -2.311 1.332 0.091 C15 M8S 5 M8S C18 C6 C 0 1 Y N N -2.546 3.353 85.815 -4.674 -0.097 -0.075 C18 M8S 6 M8S C2 C7 C 0 1 N N N -2.904 9.750 80.288 3.145 0.942 -0.843 C2 M8S 7 M8S C26 C8 C 0 1 N N N -2.275 7.686 79.546 2.995 0.604 1.348 C26 M8S 8 M8S C13 C9 C 0 1 N N N -2.195 7.368 82.612 0.066 1.406 0.152 C13 M8S 9 M8S C6 C10 C 0 1 N N N -6.342 10.960 77.543 5.887 -2.654 -0.048 C6 M8S 10 M8S C7 C11 C 0 1 N N N -5.188 11.716 76.955 6.597 -1.397 0.493 C7 M8S 11 M8S C5 C12 C 0 1 N N N -5.912 9.558 77.895 4.445 -2.483 -0.150 C5 M8S 12 M8S C8 C13 C 0 1 N N N -3.987 11.890 77.850 6.757 -0.414 -0.636 C8 M8S 13 M8S C4 C14 C 0 1 N N N -5.071 9.471 79.153 4.057 -1.356 -1.132 C4 M8S 14 M8S C9 C15 C 0 1 N N N -3.121 10.667 78.017 5.605 0.607 -0.690 C9 M8S 15 M8S C3 C16 C 0 1 N N N -3.587 9.592 78.981 4.228 -0.035 -0.434 C3 M8S 16 M8S C12 C17 C 0 1 N N N -1.386 8.368 81.756 1.348 2.170 0.360 C12 M8S 17 M8S N10 N1 N 0 1 N N N -3.139 8.260 78.646 4.036 -0.182 1.019 N10 M8S 18 M8S N11 N2 N 0 1 N N N -2.085 8.660 80.516 2.483 1.246 0.291 N11 M8S 19 M8S N21 N3 N 0 1 N N N -2.493 0.552 86.113 -7.082 -0.614 1.153 N21 M8S 20 M8S N14 N4 N 0 1 N N N -1.390 6.645 83.491 -1.116 2.054 0.174 N14 M8S 21 M8S O1 O1 O 0 1 N N N -3.021 10.741 80.996 2.924 1.365 -1.957 O1 M8S 22 M8S O27 O2 O 0 1 N N N -1.742 6.580 79.449 2.567 0.718 2.479 O27 M8S 23 M8S O25 O3 O 0 1 N N N -3.410 7.272 82.472 0.097 0.208 -0.035 O25 M8S 24 M8S O20 O4 O 0 1 N N N -2.670 2.040 88.118 -6.882 -0.494 -1.303 O20 M8S 25 M8S O22 O5 O 0 1 N N N -4.565 2.049 86.655 -5.832 -2.377 -0.038 O22 M8S 26 M8S S19 S1 S 0 1 N N N -3.103 1.959 86.758 -6.180 -1.007 -0.179 S19 M8S 27 M8S H1 H1 H 0 1 N N N 0.155 4.658 84.311 -1.546 -0.361 1.160 H1 M8S 28 M8S H2 H2 H 0 1 N N N -3.814 6.186 84.504 -3.345 2.864 -0.996 H2 M8S 29 M8S H3 H3 H 0 1 N N N -0.531 2.664 85.635 -3.652 -1.627 1.013 H3 M8S 30 M8S H4 H4 H 0 1 N N N -4.458 4.240 85.837 -5.441 1.582 -1.153 H4 M8S 31 M8S H5 H5 H 0 1 N N N -6.689 11.474 78.451 6.285 -2.885 -1.036 H5 M8S 32 M8S H6 H6 H 0 1 N N N -7.161 10.917 76.810 6.096 -3.489 0.619 H6 M8S 33 M8S H7 H7 H 0 1 N N N -4.860 11.180 76.052 5.996 -0.949 1.285 H7 M8S 34 M8S H8 H8 H 0 1 N N N -5.548 12.717 76.677 7.577 -1.669 0.883 H8 M8S 35 M8S H9 H9 H 0 1 N N N -6.814 8.945 78.038 4.001 -3.418 -0.492 H9 M8S 36 M8S H10 H10 H 0 1 N N N -5.324 9.155 77.057 4.046 -2.245 0.836 H10 M8S 37 M8S H11 H11 H 0 1 N N N -3.363 12.692 77.429 7.698 0.120 -0.508 H11 M8S 38 M8S H12 H12 H 0 1 N N N -4.346 12.190 78.846 6.788 -0.961 -1.578 H12 M8S 39 M8S H13 H13 H 0 1 N N N -5.395 10.278 79.827 4.705 -1.394 -2.007 H13 M8S 40 M8S H14 H14 H 0 1 N N N -5.274 8.497 79.623 3.018 -1.477 -1.436 H14 M8S 41 M8S H15 H15 H 0 1 N N N -3.022 10.198 77.027 5.781 1.375 0.063 H15 M8S 42 M8S H16 H16 H 0 1 N N N -2.134 11.009 78.361 5.597 1.077 -1.673 H16 M8S 43 M8S H17 H17 H 0 1 N N N -0.403 7.933 81.523 1.450 2.928 -0.417 H17 M8S 44 M8S H18 H18 H 0 1 N N N -1.249 9.301 82.322 1.330 2.651 1.337 H18 M8S 45 M8S H19 H19 H 0 1 N N N -3.437 7.789 77.816 4.558 -0.736 1.620 H19 M8S 46 M8S H20 H20 H 0 1 N N N -2.812 -0.228 86.651 -6.737 0.016 1.805 H20 M8S 47 M8S H21 H21 H 0 1 N N N -2.806 0.455 85.168 -7.956 -1.015 1.283 H21 M8S 48 M8S H22 H22 H 0 1 N N N -0.435 6.932 83.567 -1.137 3.021 0.246 H22 M8S 49 # # 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 M8S C7 C6 SING N N 1 M8S C7 C8 SING N N 2 M8S C6 C5 SING N N 3 M8S C8 C9 SING N N 4 M8S C5 C4 SING N N 5 M8S C9 C3 SING N N 6 M8S N10 C3 SING N N 7 M8S N10 C26 SING N N 8 M8S C3 C4 SING N N 9 M8S C3 C2 SING N N 10 M8S O27 C26 DOUB N N 11 M8S C26 N11 SING N N 12 M8S C2 N11 SING N N 13 M8S C2 O1 DOUB N N 14 M8S N11 C12 SING N N 15 M8S C12 C13 SING N N 16 M8S O25 C13 DOUB N N 17 M8S C13 N14 SING N N 18 M8S N14 C15 SING N N 19 M8S C15 C16 DOUB Y N 20 M8S C15 C24 SING Y N 21 M8S C16 C17 SING Y N 22 M8S C24 C23 DOUB Y N 23 M8S C17 C18 DOUB Y N 24 M8S C23 C18 SING Y N 25 M8S C18 S19 SING N N 26 M8S N21 S19 SING N N 27 M8S O22 S19 DOUB N N 28 M8S S19 O20 DOUB N N 29 M8S C16 H1 SING N N 30 M8S C24 H2 SING N N 31 M8S C17 H3 SING N N 32 M8S C23 H4 SING N N 33 M8S C6 H5 SING N N 34 M8S C6 H6 SING N N 35 M8S C7 H7 SING N N 36 M8S C7 H8 SING N N 37 M8S C5 H9 SING N N 38 M8S C5 H10 SING N N 39 M8S C8 H11 SING N N 40 M8S C8 H12 SING N N 41 M8S C4 H13 SING N N 42 M8S C4 H14 SING N N 43 M8S C9 H15 SING N N 44 M8S C9 H16 SING N N 45 M8S C12 H17 SING N N 46 M8S C12 H18 SING N N 47 M8S N10 H19 SING N N 48 M8S N21 H20 SING N N 49 M8S N21 H21 SING N N 50 M8S N14 H22 SING N N 51 # # 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 M8S SMILES ACDLabs 12.01 "c1cc(ccc1NC(CN3C(=O)C2(CCCCCC2)NC3=O)=O)S(N)(=O)=O" M8S InChI InChI 1.03 "InChI=1S/C17H22N4O5S/c18-27(25,26)13-7-5-12(6-8-13)19-14(22)11-21-15(23)17(20-16(21)24)9-3-1-2-4-10-17/h5-8H,1-4,9-11H2,(H,19,22)(H,20,24)(H2,18,25,26)" M8S InChIKey InChI 1.03 WALKBCDYHSEIBJ-UHFFFAOYSA-N M8S SMILES_CANONICAL CACTVS 3.385 "N[S](=O)(=O)c1ccc(NC(=O)CN2C(=O)NC3(CCCCCC3)C2=O)cc1" M8S SMILES CACTVS 3.385 "N[S](=O)(=O)c1ccc(NC(=O)CN2C(=O)NC3(CCCCCC3)C2=O)cc1" M8S SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1NC(=O)CN2C(=O)C3(CCCCCC3)NC2=O)S(=O)(=O)N" M8S SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1NC(=O)CN2C(=O)C3(CCCCCC3)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 M8S "SYSTEMATIC NAME" ACDLabs 12.01 "2-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)-N-(4-sulfamoylphenyl)acetamide" M8S "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-[2,4-bis(oxidanylidene)-1,3-diazaspiro[4.6]undecan-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 M8S "Create component" 2019-03-27 RCSB M8S "Initial release" 2019-06-12 RCSB ##