data_8PM
# 
_chem_comp.id                                    8PM 
_chem_comp.name                                  "N~2~-{[7-(dimethylamino)-2,1,3-benzothiadiazol-4-yl]sulfonyl}-N-hexyl-N~2~-methylglycinamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H27 N5 O3 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-02-26 
_chem_comp.pdbx_modified_date                    2017-03-03 
_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                        413.558 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     8PM 
_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        5UXZ 
_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 
8PM C2  C1  C 0 1 Y N N -4.361  -21.979 -35.291 -2.203 0.077  -0.739 C2  8PM 1  
8PM C5  C2  C 0 1 Y N N -7.255  -22.067 -35.174 -4.469 1.556  0.043  C5  8PM 2  
8PM C6  C3  C 0 1 Y N N -6.488  -23.113 -35.698 -3.471 2.115  -0.697 C6  8PM 3  
8PM C7  C4  C 0 1 Y N N -5.093  -23.071 -35.758 -2.352 1.380  -1.082 C7  8PM 4  
8PM C16 C5  C 0 1 N N N -1.898  -18.509 -36.520 2.447  -0.690 0.138  C16 8PM 5  
8PM C18 C6  C 0 1 N N N -1.313  -16.128 -36.450 4.859  -0.379 -0.008 C18 8PM 6  
8PM C19 C7  C 0 1 N N N -1.905  -15.563 -35.159 5.919  0.579  0.541  C19 8PM 7  
8PM C20 C8  C 0 1 N N N -3.299  -15.002 -35.390 7.297  0.168  0.018  C20 8PM 8  
8PM C21 C9  C 0 1 N N N -2.175  -21.558 -37.867 -0.197 -2.466 0.815  C21 8PM 9  
8PM C25 C10 C 0 1 N N N -4.174  -15.071 -34.146 8.357  1.125  0.567  C25 8PM 10 
8PM C26 C11 C 0 1 N N N -5.094  -13.862 -34.050 9.735  0.715  0.044  C26 8PM 11 
8PM C27 C12 C 0 1 N N N -5.950  -13.707 -35.289 10.795 1.672  0.593  C27 8PM 12 
8PM S1  S1  S 0 1 N N N -2.763  -21.958 -35.393 -0.766 -0.808 -1.244 S1  8PM 13 
8PM C3  C13 C 0 1 Y N N -5.067  -20.792 -34.722 -3.201 -0.573 0.032  C3  8PM 14 
8PM C4  C14 C 0 1 Y N N -6.575  -20.839 -34.653 -4.377 0.192  0.439  C4  8PM 15 
8PM N8  N1  N 0 1 N N N -8.663  -22.171 -35.143 -5.576 2.318  0.412  N8  8PM 16 
8PM C9  C15 C 0 1 N N N -9.511  -20.990 -35.264 -5.184 3.421  1.300  C9  8PM 17 
8PM C10 C16 C 0 1 N N N -9.318  -23.466 -35.001 -6.287 2.822  -0.770 C10 8PM 18 
8PM N11 N2  N 0 1 Y N N -7.118  -19.716 -34.115 -5.199 -0.564 1.146  N11 8PM 19 
8PM N12 N3  N 0 1 Y N N -4.545  -19.638 -34.228 -3.279 -1.815 0.482  N12 8PM 20 
8PM S13 S2  S 0 1 Y N N -5.844  -18.685 -33.726 -4.601 -1.994 1.280  S13 8PM 21 
8PM N14 N4  N 0 1 N N N -2.452  -20.890 -36.581 0.075  -1.202 0.127  N14 8PM 22 
8PM C15 C17 C 0 1 N N N -1.381  -19.913 -36.284 1.089  -0.285 0.653  C15 8PM 23 
8PM N17 N5  N 0 1 N N N -1.016  -17.537 -36.297 3.539  0.015  0.493  N17 8PM 24 
8PM O22 O1  O 0 1 N N N -2.197  -21.569 -34.132 -1.224 -2.033 -1.800 O22 8PM 25 
8PM O23 O2  O 0 1 N N N -2.256  -23.266 -35.718 0.043  0.115  -1.959 O23 8PM 26 
8PM O24 O3  O 0 1 N N N -3.048  -18.314 -36.887 2.556  -1.649 -0.596 O24 8PM 27 
8PM H1  H1  H 0 1 N N N -6.996  -23.990 -36.072 -3.550 3.151  -0.993 H1  8PM 28 
8PM H2  H2  H 0 1 N N N -4.563  -23.912 -36.180 -1.583 1.861  -1.669 H2  8PM 29 
8PM H3  H3  H 0 1 N N N -0.386  -15.587 -36.691 4.861  -0.337 -1.097 H3  8PM 30 
8PM H4  H4  H 0 1 N N N -2.037  -15.997 -37.268 5.083  -1.394 0.318  H4  8PM 31 
8PM H5  H5  H 0 1 N N N -1.962  -16.366 -34.409 5.695  1.594  0.215  H5  8PM 32 
8PM H6  H6  H 0 1 N N N -1.252  -14.759 -34.787 5.917  0.538  1.630  H6  8PM 33 
8PM H7  H7  H 0 1 N N N -3.208  -13.950 -35.698 7.521  -0.848 0.344  H7  8PM 34 
8PM H8  H8  H 0 1 N N N -3.782  -15.579 -36.192 7.299  0.209  -1.071 H8  8PM 35 
8PM H9  H9  H 0 1 N N N -2.973  -22.283 -38.084 -0.980 -2.315 1.558  H9  8PM 36 
8PM H10 H10 H 0 1 N N N -2.135  -20.806 -38.669 -0.523 -3.212 0.090  H10 8PM 37 
8PM H11 H11 H 0 1 N N N -1.210  -22.082 -37.807 0.711  -2.813 1.310  H11 8PM 38 
8PM H12 H12 H 0 1 N N N -4.786  -15.984 -34.188 8.132  2.141  0.241  H12 8PM 39 
8PM H13 H13 H 0 1 N N N -3.529  -15.102 -33.255 8.354  1.084  1.656  H13 8PM 40 
8PM H14 H14 H 0 1 N N N -4.481  -12.957 -33.925 9.959  -0.301 0.370  H14 8PM 41 
8PM H15 H15 H 0 1 N N N -5.751  -13.983 -33.176 9.737  0.756  -1.045 H15 8PM 42 
8PM H16 H16 H 0 1 N N N -6.598  -12.825 -35.180 10.570 2.688  0.267  H16 8PM 43 
8PM H17 H17 H 0 1 N N N -5.302  -13.579 -36.169 10.792 1.630  1.682  H17 8PM 44 
8PM H18 H18 H 0 1 N N N -6.572  -14.605 -35.419 11.776 1.379  0.220  H18 8PM 45 
8PM H19 H19 H 0 1 N N N -10.568 -21.290 -35.216 -4.472 4.066  0.786  H19 8PM 46 
8PM H20 H20 H 0 1 N N N -9.290  -20.294 -34.441 -6.067 3.999  1.573  H20 8PM 47 
8PM H21 H21 H 0 1 N N N -9.314  -20.495 -36.226 -4.723 3.016  2.201  H21 8PM 48 
8PM H22 H22 H 0 1 N N N -8.557  -24.256 -34.921 -6.627 1.981  -1.375 H22 8PM 49 
8PM H23 H23 H 0 1 N N N -9.941  -23.464 -34.094 -7.146 3.413  -0.454 H23 8PM 50 
8PM H24 H24 H 0 1 N N N -9.951  -23.655 -35.880 -5.615 3.445  -1.360 H24 8PM 51 
8PM H25 H25 H 0 1 N N N -1.070  -20.018 -35.234 1.087  -0.326 1.742  H25 8PM 52 
8PM H26 H26 H 0 1 N N N -0.520  -20.102 -36.942 0.865  0.731  0.327  H26 8PM 53 
8PM H27 H27 H 0 1 N N N -0.094  -17.795 -36.007 3.453  0.782  1.080  H27 8PM 54 
# 
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 
8PM C21 N14 SING N N 1  
8PM O24 C16 DOUB N N 2  
8PM N14 C15 SING N N 3  
8PM N14 S1  SING N N 4  
8PM C16 N17 SING N N 5  
8PM C16 C15 SING N N 6  
8PM C18 N17 SING N N 7  
8PM C18 C19 SING N N 8  
8PM C7  C6  SING Y N 9  
8PM C7  C2  DOUB Y N 10 
8PM O23 S1  DOUB N N 11 
8PM C6  C5  DOUB Y N 12 
8PM S1  C2  SING N N 13 
8PM S1  O22 DOUB N N 14 
8PM C20 C19 SING N N 15 
8PM C20 C25 SING N N 16 
8PM C2  C3  SING Y N 17 
8PM C27 C26 SING N N 18 
8PM C9  N8  SING N N 19 
8PM C5  N8  SING N N 20 
8PM C5  C4  SING Y N 21 
8PM N8  C10 SING N N 22 
8PM C3  C4  SING Y N 23 
8PM C3  N12 DOUB Y N 24 
8PM C4  N11 DOUB Y N 25 
8PM N12 S13 SING Y N 26 
8PM C25 C26 SING N N 27 
8PM N11 S13 SING Y N 28 
8PM C6  H1  SING N N 29 
8PM C7  H2  SING N N 30 
8PM C18 H3  SING N N 31 
8PM C18 H4  SING N N 32 
8PM C19 H5  SING N N 33 
8PM C19 H6  SING N N 34 
8PM C20 H7  SING N N 35 
8PM C20 H8  SING N N 36 
8PM C21 H9  SING N N 37 
8PM C21 H10 SING N N 38 
8PM C21 H11 SING N N 39 
8PM C25 H12 SING N N 40 
8PM C25 H13 SING N N 41 
8PM C26 H14 SING N N 42 
8PM C26 H15 SING N N 43 
8PM C27 H16 SING N N 44 
8PM C27 H17 SING N N 45 
8PM C27 H18 SING N N 46 
8PM C9  H19 SING N N 47 
8PM C9  H20 SING N N 48 
8PM C9  H21 SING N N 49 
8PM C10 H22 SING N N 50 
8PM C10 H23 SING N N 51 
8PM C10 H24 SING N N 52 
8PM C15 H25 SING N N 53 
8PM C15 H26 SING N N 54 
8PM N17 H27 SING N N 55 
# 
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 
8PM SMILES           ACDLabs              12.01 "c1(c2c(c(N(C)C)cc1)nsn2)S(=O)(N(C)CC(NCCCCCC)=O)=O"                                                                                      
8PM InChI            InChI                1.03  "InChI=1S/C17H27N5O3S2/c1-5-6-7-8-11-18-15(23)12-22(4)27(24,25)14-10-9-13(21(2)3)16-17(14)20-26-19-16/h9-10H,5-8,11-12H2,1-4H3,(H,18,23)" 
8PM InChIKey         InChI                1.03  YUOVTFFLGDNVBD-UHFFFAOYSA-N                                                                                                               
8PM SMILES_CANONICAL CACTVS               3.385 "CCCCCCNC(=O)CN(C)[S](=O)(=O)c1ccc(N(C)C)c2nsnc12"                                                                                        
8PM SMILES           CACTVS               3.385 "CCCCCCNC(=O)CN(C)[S](=O)(=O)c1ccc(N(C)C)c2nsnc12"                                                                                        
8PM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCCCCCNC(=O)CN(C)S(=O)(=O)c1ccc(c2c1nsn2)N(C)C"                                                                                          
8PM SMILES           "OpenEye OEToolkits" 2.0.6 "CCCCCCNC(=O)CN(C)S(=O)(=O)c1ccc(c2c1nsn2)N(C)C"                                                                                          
# 
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 
8PM "SYSTEMATIC NAME" ACDLabs              12.01 "N~2~-{[7-(dimethylamino)-2,1,3-benzothiadiazol-4-yl]sulfonyl}-N-hexyl-N~2~-methylglycinamide"  
8PM "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-[[7-(dimethylamino)-2,1,3-benzothiadiazol-4-yl]sulfonyl-methyl-amino]-~{N}-hexyl-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 
8PM "Create component" 2017-02-26 RCSB 
8PM "Initial release"  2017-03-08 RCSB 
# 
