data_MPX
# 
_chem_comp.id                                    MPX 
_chem_comp.name                                  4-({[(4-METHYLPIPERAZIN-1-YL)AMINO]CARBONOTHIOYL}AMINO)BENZENESULFONAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H19 N5 O2 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-09-13 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        329.442 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     MPX 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1ZH9 
_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 
MPX C1   C1   C 0 1 Y N N 15.679 4.023  15.878 -2.648 -0.132 0.159  C1   MPX 1  
MPX C2   C2   C 0 1 Y N N 14.726 5.089  15.686 -1.730 -0.339 -0.854 C2   MPX 2  
MPX C3   C3   C 0 1 Y N N 15.238 6.176  14.966 -0.508 -0.918 -0.574 C3   MPX 3  
MPX C4   C4   C 0 1 Y N N 16.530 6.327  14.432 -0.206 -1.303 0.726  C4   MPX 4  
MPX C5   C5   C 0 1 Y N N 17.445 5.256  14.640 -1.131 -1.094 1.742  C5   MPX 5  
MPX C6   C6   C 0 1 Y N N 16.985 4.133  15.367 -2.348 -0.509 1.455  C6   MPX 6  
MPX N10  N10  N 0 1 N N N 17.055 7.441  13.699 1.028  -1.896 1.013  N10  MPX 7  
MPX C16  C16  C 0 1 N N N 16.356 8.379  12.959 1.890  -2.175 0.015  C16  MPX 8  
MPX S25  S25  S 0 1 N N N 14.645 8.437  12.708 2.053  -3.783 -0.550 S25  MPX 9  
MPX N17  N17  N 0 1 N N N 17.146 9.351  12.380 2.623  -1.189 -0.538 N17  MPX 10 
MPX N18  N18  N 0 1 N N N 18.631 9.217  12.640 2.576  0.072  -0.015 N18  MPX 11 
MPX C23  C23  C 0 1 N N N 19.053 10.483 13.350 2.227  0.974  -1.120 C23  MPX 12 
MPX C22  C22  C 0 1 N N N 20.592 10.390 13.653 2.275  2.424  -0.635 C22  MPX 13 
MPX N21  N21  N 0 1 N N N 21.276 10.248 12.332 3.644  2.762  -0.226 N21  MPX 14 
MPX C24  C24  C 0 1 N N N 22.739 10.171 12.557 3.593  4.118  0.337  C24  MPX 15 
MPX C20  C20  C 0 1 N N N 20.841 9.014  11.604 3.993  1.860  0.879  C20  MPX 16 
MPX C19  C19  C 0 1 N N N 19.292 8.963  11.454 3.944  0.410  0.394  C19  MPX 17 
MPX S7   S7   S 0 1 N N N 15.098 2.633  16.776 -4.203 0.615  -0.202 S7   MPX 18 
MPX N15  N15  N 0 1 N N N 15.678 1.434  16.118 -4.018 2.251  -0.032 N15  MPX 19 
MPX O14  O14  O 0 1 N N N 13.640 2.667  16.640 -4.424 0.393  -1.588 O14  MPX 20 
MPX O13  O13  O 0 1 N N N 15.620 2.814  18.155 -5.076 0.214  0.844  O13  MPX 21 
MPX H2   H2   H 0 1 N N N 13.714 5.052  16.062 -1.967 -0.043 -1.866 H2   MPX 22 
MPX H3   H3   H 0 1 N N N 14.558 6.998  14.801 0.209  -1.079 -1.365 H3   MPX 23 
MPX H5   H5   H 0 1 N N N 18.454 5.299  14.257 -0.897 -1.389 2.754  H5   MPX 24 
MPX H6   H6   H 0 1 N N N 17.672 3.318  15.539 -3.068 -0.346 2.244  H6   MPX 25 
MPX H10  H10  H 0 1 N N N 18.048 7.555  13.725 1.264  -2.106 1.930  H10  MPX 26 
MPX H17  H17  H 0 1 N N N 16.764 10.092 11.827 3.184  -1.374 -1.307 H17  MPX 27 
MPX H231 1H23 H 0 0 N N N 18.489 10.597 14.288 1.222  0.743  -1.473 H231 MPX 28 
MPX H232 2H23 H 0 0 N N N 18.850 11.355 12.711 2.937  0.840  -1.936 H232 MPX 29 
MPX H221 1H22 H 0 0 N N N 20.816 9.536  14.310 1.602  2.545  0.213  H221 MPX 30 
MPX H222 2H22 H 0 0 N N N 20.938 11.297 14.170 1.964  3.087  -1.443 H222 MPX 31 
MPX H241 1H24 H 0 0 N N N 22.976 9.255  13.118 2.918  4.132  1.192  H241 MPX 32 
MPX H242 2H24 H 0 0 N N N 23.068 11.049 13.132 4.591  4.416  0.657  H242 MPX 33 
MPX H243 3H24 H 0 0 N N N 23.259 10.152 11.588 3.233  4.813  -0.422 H243 MPX 34 
MPX H201 1H20 H 0 0 N N N 21.164 8.136  12.182 4.998  2.091  1.232  H201 MPX 35 
MPX H202 2H20 H 0 0 N N N 21.296 9.013  10.602 3.283  1.994  1.695  H202 MPX 36 
MPX H191 1H19 H 0 0 N N N 19.001 9.744  10.736 4.256  -0.253 1.202  H191 MPX 37 
MPX H192 2H19 H 0 0 N N N 19.010 7.958  11.108 4.618  0.289  -0.454 H192 MPX 38 
MPX H151 1H15 H 0 0 N N N 16.560 1.218  16.537 -3.157 2.618  0.225  H151 MPX 39 
MPX H152 2H15 H 0 0 N N N 15.808 1.618  15.144 -4.770 2.843  -0.190 H152 MPX 40 
# 
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 
MPX C1  C2   SING Y N 1  
MPX C1  C6   DOUB Y N 2  
MPX C1  S7   SING N N 3  
MPX C2  C3   DOUB Y N 4  
MPX C2  H2   SING N N 5  
MPX C3  C4   SING Y N 6  
MPX C3  H3   SING N N 7  
MPX C4  C5   DOUB Y N 8  
MPX C4  N10  SING N N 9  
MPX C5  C6   SING Y N 10 
MPX C5  H5   SING N N 11 
MPX C6  H6   SING N N 12 
MPX N10 C16  SING N N 13 
MPX N10 H10  SING N N 14 
MPX C16 S25  DOUB N N 15 
MPX C16 N17  SING N N 16 
MPX N17 N18  SING N N 17 
MPX N17 H17  SING N N 18 
MPX N18 C23  SING N N 19 
MPX N18 C19  SING N N 20 
MPX C23 C22  SING N N 21 
MPX C23 H231 SING N N 22 
MPX C23 H232 SING N N 23 
MPX C22 N21  SING N N 24 
MPX C22 H221 SING N N 25 
MPX C22 H222 SING N N 26 
MPX N21 C24  SING N N 27 
MPX N21 C20  SING N N 28 
MPX C24 H241 SING N N 29 
MPX C24 H242 SING N N 30 
MPX C24 H243 SING N N 31 
MPX C20 C19  SING N N 32 
MPX C20 H201 SING N N 33 
MPX C20 H202 SING N N 34 
MPX C19 H191 SING N N 35 
MPX C19 H192 SING N N 36 
MPX S7  N15  SING N N 37 
MPX S7  O14  DOUB N N 38 
MPX S7  O13  DOUB N N 39 
MPX N15 H151 SING N N 40 
MPX N15 H152 SING N N 41 
# 
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 
MPX SMILES           ACDLabs              10.04 S=C(NN1CCN(CC1)C)Nc2ccc(cc2)S(=O)(=O)N                                                                                                      
MPX InChI            InChI                1.02b InChI=1/C12H19N5O2S2/c1-16-6-8-17(9-7-16)15-12(20)14-10-2-4-11(5-3-10)21(13,18)19/h2-5H,6-9H2,1H3,(H2,13,18,19)(H2,14,15,20)/f/h14-15H,13H2 
MPX InChIKey         InChI                1.02b BPPLIZHQOIGRPZ-GVQKHLAHCA                                                                                                                   
MPX SMILES_CANONICAL CACTVS               3.341 CN1CCN(CC1)NC(=S)Nc2ccc(cc2)[S](N)(=O)=O                                                                                                    
MPX SMILES           CACTVS               3.341 CN1CCN(CC1)NC(=S)Nc2ccc(cc2)[S](N)(=O)=O                                                                                                    
MPX SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CN1CCN(CC1)NC(=S)Nc2ccc(cc2)S(=O)(=O)N                                                                                                      
MPX SMILES           "OpenEye OEToolkits" 1.5.0 CN1CCN(CC1)NC(=S)Nc2ccc(cc2)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 
MPX "SYSTEMATIC NAME" ACDLabs              10.04 4-{[(4-methylpiperazin-1-yl)carbamothioyl]amino}benzenesulfonamide 
MPX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 3-(4-methylpiperazin-1-yl)-1-(4-sulfamoylphenyl)thiourea           
# 
