data_M8V # _chem_comp.id M8V _chem_comp.name "2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-(4-sulfamoylphenyl)acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H20 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 380.419 _chem_comp.one_letter_code ? _chem_comp.three_letter_code M8V _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 6OE1 _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 M8V C15 C1 C 0 1 Y N N 0.168 4.223 84.564 -3.166 -1.749 0.904 C15 M8V 1 M8V C23 C2 C 0 1 Y N N -1.973 5.349 84.367 -2.217 -0.235 -0.704 C23 M8V 2 M8V C16 C3 C 0 1 Y N N -0.462 3.227 85.273 -4.365 -1.066 0.834 C16 M8V 3 M8V C22 C4 C 0 1 Y N N -2.612 4.341 85.127 -3.421 0.437 -0.778 C22 M8V 4 M8V C14 C5 C 0 1 Y N N -0.604 5.256 84.091 -2.086 -1.334 0.134 C14 M8V 5 M8V C17 C6 C 0 1 Y N N -1.811 3.272 85.594 -4.492 0.025 -0.006 C17 M8V 6 M8V C2 C7 C 0 1 N N N -0.365 9.476 80.488 3.363 -0.590 0.878 C2 M8V 7 M8V C25 C8 C 0 1 N N N 0.741 10.549 82.130 3.184 -0.768 -1.331 C25 M8V 8 M8V C12 C9 C 0 1 N N N -0.325 7.303 82.859 0.291 -1.356 0.059 C12 M8V 9 M8V C7 C10 C 0 1 N N N -2.097 13.090 78.970 6.625 2.189 0.377 C7 M8V 10 M8V C6 C11 C 0 1 N N N -2.596 12.570 80.323 6.850 0.734 -0.037 C6 M8V 11 M8V C8 C12 C 0 1 N N N -0.570 12.900 78.782 5.227 2.634 -0.058 C8 M8V 12 M8V C5 C13 C 0 1 N N N -2.252 11.091 80.505 5.807 -0.156 0.643 C5 M8V 13 M8V C9 C14 C 0 1 N N N -0.269 11.407 78.896 4.178 1.752 0.622 C9 M8V 14 M8V C3 C15 C 0 1 N N N -0.738 10.920 80.296 4.408 0.295 0.238 C3 M8V 15 M8V C11 C16 C 0 1 N N N 0.865 8.009 82.093 1.594 -2.112 0.015 C11 M8V 16 M8V N4 N1 N 0 1 N N N 0.084 11.441 81.373 4.203 0.103 -1.203 N4 M8V 17 M8V N10 N2 N 0 1 N N N 0.442 9.332 81.580 2.702 -1.167 -0.147 N10 M8V 18 M8V N20 N3 N 0 1 N N N -2.070 0.552 85.939 -5.976 2.088 1.051 N20 M8V 19 M8V N13 N4 N 0 1 N N N 0.212 6.196 83.358 -0.871 -2.023 0.204 N13 M8V 20 M8V O1 O1 O 0 1 N N N -0.789 8.597 79.760 3.165 -0.752 2.063 O1 M8V 21 M8V O26 O2 O 0 1 N N N 1.439 10.739 83.115 2.750 -1.150 -2.400 O26 M8V 22 M8V O24 O3 O 0 1 N N N -1.487 7.680 82.852 0.288 -0.147 -0.035 O24 M8V 23 M8V O19 O4 O 0 1 N N N -2.014 2.132 87.886 -6.043 1.545 -1.356 O19 M8V 24 M8V O21 O5 O 0 1 N N N -3.983 2.114 86.403 -7.027 -0.023 0.324 O21 M8V 25 M8V S18 S1 S 0 1 N N N -2.560 1.975 86.549 -6.023 0.892 -0.094 S18 M8V 26 M8V H1 H1 H 0 1 N N N 1.233 4.194 84.385 -3.066 -2.601 1.560 H1 M8V 27 M8V H2 H2 H 0 1 N N N -2.542 6.190 84.000 -1.380 0.087 -1.307 H2 M8V 28 M8V H3 H3 H 0 1 N N N 0.118 2.374 85.593 -5.203 -1.386 1.434 H3 M8V 29 M8V H4 H4 H 0 1 N N N -3.669 4.386 85.342 -3.526 1.284 -1.438 H4 M8V 30 M8V H5 H5 H 0 1 N N N -2.330 14.163 78.898 6.713 2.277 1.460 H5 M8V 31 M8V H6 H6 H 0 1 N N N -2.620 12.547 78.169 7.373 2.823 -0.100 H6 M8V 32 M8V H7 H7 H 0 1 N N N -2.122 13.151 81.128 6.754 0.645 -1.119 H7 M8V 33 M8V H8 H8 H 0 1 N N N -3.688 12.694 80.375 7.849 0.420 0.266 H8 M8V 34 M8V H9 H9 H 0 1 N N N -0.025 13.452 79.562 5.070 3.674 0.230 H9 M8V 35 M8V H10 H10 H 0 1 N N N -0.266 13.269 77.791 5.136 2.539 -1.140 H10 M8V 36 M8V H11 H11 H 0 1 N N N -2.800 10.488 79.766 5.958 -1.191 0.337 H11 M8V 37 M8V H12 H12 H 0 1 N N N -2.527 10.767 81.520 5.914 -0.079 1.725 H12 M8V 38 M8V H13 H13 H 0 1 N N N -0.809 10.858 78.111 4.259 1.859 1.704 H13 M8V 39 M8V H14 H14 H 0 1 N N N 0.812 11.236 78.786 3.182 2.059 0.301 H14 M8V 40 M8V H15 H15 H 0 1 N N N 1.177 7.377 81.249 1.724 -2.667 0.944 H15 M8V 41 M8V H16 H16 H 0 1 N N N 1.711 8.142 82.783 1.583 -2.806 -0.825 H16 M8V 42 M8V H17 H17 H 0 1 N N N 0.158 12.424 81.544 4.703 0.521 -1.922 H17 M8V 43 M8V H18 H18 H 0 1 N N N -2.480 -0.195 86.463 -5.190 2.194 1.609 H18 M8V 44 M8V H19 H19 H 0 1 N N N -2.354 0.484 84.983 -6.733 2.684 1.162 H19 M8V 45 M8V H20 H20 H 0 1 N N N 1.186 6.012 83.226 -0.864 -2.981 0.356 H20 M8V 46 # # 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 M8V C8 C9 SING N N 1 M8V C8 C7 SING N N 2 M8V C9 C3 SING N N 3 M8V C7 C6 SING N N 4 M8V O1 C2 DOUB N N 5 M8V C3 C2 SING N N 6 M8V C3 C5 SING N N 7 M8V C3 N4 SING N N 8 M8V C6 C5 SING N N 9 M8V C2 N10 SING N N 10 M8V N4 C25 SING N N 11 M8V N10 C11 SING N N 12 M8V N10 C25 SING N N 13 M8V C11 C12 SING N N 14 M8V C25 O26 DOUB N N 15 M8V O24 C12 DOUB N N 16 M8V C12 N13 SING N N 17 M8V N13 C14 SING N N 18 M8V C14 C23 DOUB Y N 19 M8V C14 C15 SING Y N 20 M8V C23 C22 SING Y N 21 M8V C15 C16 DOUB Y N 22 M8V C22 C17 DOUB Y N 23 M8V C16 C17 SING Y N 24 M8V C17 S18 SING N N 25 M8V N20 S18 SING N N 26 M8V O21 S18 DOUB N N 27 M8V S18 O19 DOUB N N 28 M8V C15 H1 SING N N 29 M8V C23 H2 SING N N 30 M8V C16 H3 SING N N 31 M8V C22 H4 SING N N 32 M8V C7 H5 SING N N 33 M8V C7 H6 SING N N 34 M8V C6 H7 SING N N 35 M8V C6 H8 SING N N 36 M8V C8 H9 SING N N 37 M8V C8 H10 SING N N 38 M8V C5 H11 SING N N 39 M8V C5 H12 SING N N 40 M8V C9 H13 SING N N 41 M8V C9 H14 SING N N 42 M8V C11 H15 SING N N 43 M8V C11 H16 SING N N 44 M8V N4 H17 SING N N 45 M8V N20 H18 SING N N 46 M8V N20 H19 SING N N 47 M8V N13 H20 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 M8V SMILES ACDLabs 12.01 "c1cc(ccc1NC(CN3C(C2(CCCCC2)NC3=O)=O)=O)S(N)(=O)=O" M8V InChI InChI 1.03 "InChI=1S/C16H20N4O5S/c17-26(24,25)12-6-4-11(5-7-12)18-13(21)10-20-14(22)16(19-15(20)23)8-2-1-3-9-16/h4-7H,1-3,8-10H2,(H,18,21)(H,19,23)(H2,17,24,25)" M8V InChIKey InChI 1.03 KZSVRJBEJFDDMB-UHFFFAOYSA-N M8V SMILES_CANONICAL CACTVS 3.385 "N[S](=O)(=O)c1ccc(NC(=O)CN2C(=O)NC3(CCCCC3)C2=O)cc1" M8V SMILES CACTVS 3.385 "N[S](=O)(=O)c1ccc(NC(=O)CN2C(=O)NC3(CCCCC3)C2=O)cc1" M8V SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1NC(=O)CN2C(=O)C3(CCCCC3)NC2=O)S(=O)(=O)N" M8V SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1NC(=O)CN2C(=O)C3(CCCCC3)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 M8V "SYSTEMATIC NAME" ACDLabs 12.01 "2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-(4-sulfamoylphenyl)acetamide" M8V "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-[2,4-bis(oxidanylidene)-1,3-diazaspiro[4.5]decan-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 M8V "Create component" 2019-03-27 RCSB M8V "Initial release" 2019-06-12 RCSB ##