data_9FM # _chem_comp.id 9FM _chem_comp.name "N-{2-[2-(hexyloxy)ethoxy]ethyl}-N~2~-methyl-N~2~-{[7-(methylamino)-2,1,3-benzoxadiazol-4-yl]sulfonyl}glycinamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H33 N5 O6 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-05-05 _chem_comp.pdbx_modified_date 2017-06-09 _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 471.571 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9FM _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 5VNP _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 9FM C4 C1 C 0 1 Y N N -14.079 23.884 -2.551 2.363 2.937 -1.072 C4 9FM 1 9FM C2 C2 C 0 1 Y N N -11.618 23.461 -1.969 3.923 1.196 -0.114 C2 9FM 2 9FM N1 N1 N 0 1 Y N N -10.643 22.597 -2.321 5.116 0.775 -0.456 N1 9FM 3 9FM C6 C3 C 0 1 Y N N -12.916 25.305 -0.922 1.786 1.631 0.873 C6 9FM 4 9FM C5 C4 C 0 1 Y N N -14.062 24.955 -1.647 1.488 2.612 -0.075 C5 9FM 5 9FM C3 C5 C 0 1 Y N N -12.832 23.092 -2.740 3.639 2.233 -1.138 C3 9FM 6 9FM C7 C6 C 0 1 Y N N -11.703 24.613 -1.034 2.952 0.939 0.871 C7 9FM 7 9FM N8 N2 N 0 1 Y N N -12.505 22.030 -3.503 4.717 2.218 -1.876 N8 9FM 8 9FM O9 O1 O 0 1 Y N N -11.220 21.790 -3.217 5.487 1.387 -1.437 O9 9FM 9 9FM N10 N3 N 0 1 N N N -15.174 23.519 -3.272 2.042 3.914 -2.009 N10 9FM 10 9FM C11 C7 C 0 1 N N N -16.469 24.181 -3.211 0.753 4.606 -1.932 C11 9FM 11 9FM S12 S1 S 0 1 N N N -10.419 25.056 -0.185 3.251 -0.285 2.102 S12 9FM 12 9FM N13 N4 N 0 1 N N N -10.343 24.305 1.256 3.340 -1.747 1.330 N13 9FM 13 9FM C14 C8 C 0 1 N N N -10.270 22.830 1.127 2.129 -2.548 1.138 C14 9FM 14 9FM C15 C9 C 0 1 N N N -9.794 22.143 2.399 1.552 -2.269 -0.226 C15 9FM 15 9FM N16 N5 N 0 1 N N N -9.145 22.856 3.327 0.428 -2.898 -0.624 N16 9FM 16 9FM C17 C10 C 0 1 N N N -8.662 22.263 4.564 -0.133 -2.625 -1.950 C17 9FM 17 9FM C18 C11 C 0 1 N N N -7.270 21.669 4.378 -1.398 -3.463 -2.150 C18 9FM 18 9FM O19 O2 O 0 1 N N N -6.919 20.845 5.492 -2.399 -3.042 -1.222 O19 9FM 19 9FM C20 C12 C 0 1 N N N -5.516 20.575 5.568 -3.628 -3.764 -1.325 C20 9FM 20 9FM C21 C13 C 0 1 N N N -5.286 19.087 5.792 -4.621 -3.232 -0.290 C21 9FM 21 9FM O22 O3 O 0 1 N N N -5.887 18.689 7.021 -4.952 -1.877 -0.600 O22 9FM 22 9FM C23 C14 C 0 1 N N N -6.366 17.350 6.950 -5.879 -1.282 0.310 C23 9FM 23 9FM O24 O4 O 0 1 N N N -10.474 26.478 0.032 4.549 -0.025 2.619 O24 9FM 24 9FM O25 O5 O 0 1 N N N -9.224 24.771 -0.928 2.086 -0.330 2.915 O25 9FM 25 9FM O26 O6 O 0 1 N N N -10.023 20.952 2.542 2.099 -1.477 -0.965 O26 9FM 26 9FM C27 C15 C 0 1 N N N -11.446 24.738 2.147 4.629 -2.239 0.838 C27 9FM 27 9FM C28 C16 C 0 1 N N N -6.671 16.819 8.342 -6.159 0.161 -0.117 C28 9FM 28 9FM C29 C17 C 0 1 N N N -7.146 15.381 8.217 -7.151 0.798 0.858 C29 9FM 29 9FM C30 C18 C 0 1 N N N -7.737 14.878 9.528 -7.431 2.240 0.431 C30 9FM 30 9FM C31 C19 C 0 1 N N N -7.880 13.366 9.484 -8.423 2.877 1.406 C31 9FM 31 9FM C32 C20 C 0 1 N N N -6.519 12.716 9.414 -8.703 4.319 0.979 C32 9FM 32 9FM H1 H1 H 0 1 N N N -12.970 26.146 -0.246 1.057 1.414 1.640 H1 9FM 33 9FM H2 H2 H 0 1 N N N -14.965 25.531 -1.504 0.541 3.128 -0.018 H2 9FM 34 9FM H3 H3 H 0 1 N N N -15.350 22.565 -3.027 2.671 4.136 -2.713 H3 9FM 35 9FM H4 H4 H 0 1 N N N -17.170 23.681 -3.895 0.681 5.331 -2.743 H4 9FM 36 9FM H5 H5 H 0 1 N N N -16.859 24.129 -2.184 -0.055 3.881 -2.020 H5 9FM 37 9FM H6 H6 H 0 1 N N N -16.357 25.234 -3.507 0.675 5.123 -0.975 H6 9FM 38 9FM H7 H7 H 0 1 N N N -11.272 22.450 0.878 2.377 -3.607 1.217 H7 9FM 39 9FM H8 H8 H 0 1 N N N -9.572 22.584 0.314 1.397 -2.289 1.903 H8 9FM 40 9FM H9 H9 H 0 1 N N N -8.987 23.830 3.164 -0.009 -3.530 -0.033 H9 9FM 41 9FM H10 H10 H 0 1 N N N -8.621 23.039 5.343 -0.381 -1.567 -2.029 H10 9FM 42 9FM H11 H11 H 0 1 N N N -9.354 21.467 4.876 0.600 -2.885 -2.714 H11 9FM 43 9FM H12 H12 H 0 1 N N N -7.256 21.062 3.461 -1.765 -3.328 -3.167 H12 9FM 44 9FM H13 H13 H 0 1 N N N -6.538 22.485 4.288 -1.167 -4.515 -1.983 H13 9FM 45 9FM H14 H14 H 0 1 N N N -5.034 20.881 4.628 -4.042 -3.636 -2.325 H14 9FM 46 9FM H15 H15 H 0 1 N N N -5.080 21.141 6.404 -3.444 -4.823 -1.141 H15 9FM 47 9FM H16 H16 H 0 1 N N N -5.735 18.519 4.964 -5.525 -3.840 -0.308 H16 9FM 48 9FM H17 H17 H 0 1 N N N -4.205 18.886 5.831 -4.172 -3.278 0.702 H17 9FM 49 9FM H18 H18 H 0 1 N N N -7.284 17.325 6.344 -6.809 -1.849 0.305 H18 9FM 50 9FM H19 H19 H 0 1 N N N -5.600 16.716 6.481 -5.455 -1.288 1.315 H19 9FM 51 9FM H20 H20 H 0 1 N N N -11.367 24.214 3.111 5.115 -2.826 1.617 H20 9FM 52 9FM H21 H21 H 0 1 N N N -11.378 25.823 2.314 4.469 -2.862 -0.041 H21 9FM 53 9FM H22 H22 H 0 1 N N N -12.412 24.499 1.678 5.264 -1.393 0.573 H22 9FM 54 9FM H23 H23 H 0 1 N N N -5.762 16.857 8.961 -5.228 0.728 -0.111 H23 9FM 55 9FM H24 H24 H 0 1 N N N -7.458 17.430 8.808 -6.582 0.167 -1.121 H24 9FM 56 9FM H25 H25 H 0 1 N N N -7.915 15.324 7.432 -8.081 0.230 0.853 H25 9FM 57 9FM H26 H26 H 0 1 N N N -6.293 14.744 7.941 -6.727 0.792 1.863 H26 9FM 58 9FM H27 H27 H 0 1 N N N -7.072 15.158 10.359 -6.500 2.808 0.437 H27 9FM 59 9FM H28 H28 H 0 1 N N N -8.726 15.334 9.681 -7.854 2.246 -0.573 H28 9FM 60 9FM H29 H29 H 0 1 N N N -8.465 13.082 8.597 -9.353 2.310 1.401 H29 9FM 61 9FM H30 H30 H 0 1 N N N -8.400 13.024 10.391 -7.999 2.871 2.411 H30 9FM 62 9FM H31 H31 H 0 1 N N N -6.635 11.623 9.383 -7.772 4.887 0.985 H31 9FM 63 9FM H32 H32 H 0 1 N N N -5.997 13.055 8.507 -9.126 4.325 -0.025 H32 9FM 64 9FM H33 H33 H 0 1 N N N -5.933 12.997 10.301 -9.409 4.773 1.674 H33 9FM 65 # 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 9FM N8 O9 SING Y N 1 9FM N8 C3 DOUB Y N 2 9FM N10 C11 SING N N 3 9FM N10 C4 SING N N 4 9FM O9 N1 SING Y N 5 9FM C3 C4 SING Y N 6 9FM C3 C2 SING Y N 7 9FM C4 C5 DOUB Y N 8 9FM N1 C2 DOUB Y N 9 9FM C2 C7 SING Y N 10 9FM C5 C6 SING Y N 11 9FM C7 C6 DOUB Y N 12 9FM C7 S12 SING N N 13 9FM O25 S12 DOUB N N 14 9FM S12 O24 DOUB N N 15 9FM S12 N13 SING N N 16 9FM C14 N13 SING N N 17 9FM C14 C15 SING N N 18 9FM N13 C27 SING N N 19 9FM C15 O26 DOUB N N 20 9FM C15 N16 SING N N 21 9FM N16 C17 SING N N 22 9FM C18 C17 SING N N 23 9FM C18 O19 SING N N 24 9FM O19 C20 SING N N 25 9FM C20 C21 SING N N 26 9FM C21 O22 SING N N 27 9FM C23 O22 SING N N 28 9FM C23 C28 SING N N 29 9FM C29 C28 SING N N 30 9FM C29 C30 SING N N 31 9FM C32 C31 SING N N 32 9FM C31 C30 SING N N 33 9FM C6 H1 SING N N 34 9FM C5 H2 SING N N 35 9FM N10 H3 SING N N 36 9FM C11 H4 SING N N 37 9FM C11 H5 SING N N 38 9FM C11 H6 SING N N 39 9FM C14 H7 SING N N 40 9FM C14 H8 SING N N 41 9FM N16 H9 SING N N 42 9FM C17 H10 SING N N 43 9FM C17 H11 SING N N 44 9FM C18 H12 SING N N 45 9FM C18 H13 SING N N 46 9FM C20 H14 SING N N 47 9FM C20 H15 SING N N 48 9FM C21 H16 SING N N 49 9FM C21 H17 SING N N 50 9FM C23 H18 SING N N 51 9FM C23 H19 SING N N 52 9FM C27 H20 SING N N 53 9FM C27 H21 SING N N 54 9FM C27 H22 SING N N 55 9FM C28 H23 SING N N 56 9FM C28 H24 SING N N 57 9FM C29 H25 SING N N 58 9FM C29 H26 SING N N 59 9FM C30 H27 SING N N 60 9FM C30 H28 SING N N 61 9FM C31 H29 SING N N 62 9FM C31 H30 SING N N 63 9FM C32 H31 SING N N 64 9FM C32 H32 SING N N 65 9FM C32 H33 SING N N 66 # 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 9FM SMILES ACDLabs 12.01 "c1(ccc(c2nonc12)S(=O)(N(C)CC(=O)NCCOCCOCCCCCC)=O)NC" 9FM InChI InChI 1.03 "InChI=1S/C20H33N5O6S/c1-4-5-6-7-11-29-13-14-30-12-10-22-18(26)15-25(3)32(27,28)17-9-8-16(21-2)19-20(17)24-31-23-19/h8-9,21H,4-7,10-15H2,1-3H3,(H,22,26)" 9FM InChIKey InChI 1.03 BINKCYCULJAFGO-UHFFFAOYSA-N 9FM SMILES_CANONICAL CACTVS 3.385 "CCCCCCOCCOCCNC(=O)CN(C)[S](=O)(=O)c1ccc(NC)c2nonc12" 9FM SMILES CACTVS 3.385 "CCCCCCOCCOCCNC(=O)CN(C)[S](=O)(=O)c1ccc(NC)c2nonc12" 9FM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCCCCCOCCOCCNC(=O)CN(C)S(=O)(=O)c1ccc(c2c1non2)NC" 9FM SMILES "OpenEye OEToolkits" 2.0.6 "CCCCCCOCCOCCNC(=O)CN(C)S(=O)(=O)c1ccc(c2c1non2)NC" # 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 9FM "SYSTEMATIC NAME" ACDLabs 12.01 "N-{2-[2-(hexyloxy)ethoxy]ethyl}-N~2~-methyl-N~2~-{[7-(methylamino)-2,1,3-benzoxadiazol-4-yl]sulfonyl}glycinamide" 9FM "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[2-(2-hexoxyethoxy)ethyl]-2-[methyl-[[7-(methylamino)-2,1,3-benzoxadiazol-4-yl]sulfonyl]amino]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 9FM "Create component" 2017-05-05 RCSB 9FM "Initial release" 2017-06-14 RCSB #