data_MJX
# 
_chem_comp.id                                    MJX 
_chem_comp.name                                  "{4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl}acetic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H27 N5 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-03-16 
_chem_comp.pdbx_modified_date                    2022-08-12 
_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                        345.439 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     MJX 
_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        7UBR 
_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 
MJX N1  N1  N 0 1 N N N 54.085 112.859 71.889 -4.930 -0.157 0.482  N1  MJX 1  
MJX C7  C1  C 0 1 N N N 55.188 114.474 70.314 -6.848 1.121  -0.288 C7  MJX 2  
MJX O1  O1  O 0 1 N N N 56.276 113.861 70.470 -8.158 1.366  -0.450 O1  MJX 3  
MJX C8  C2  C 0 1 N N N 51.777 108.621 73.988 -0.179 -1.401 -1.043 C8  MJX 4  
MJX C9  C3  C 0 1 N N N 51.678 107.275 74.728 1.339  -1.324 -0.863 C9  MJX 5  
MJX C17 C4  C 0 1 Y N N 50.305 104.619 74.407 3.913  -0.921 -0.599 C17 MJX 6  
MJX C18 C5  C 0 1 N N N 50.411 100.900 75.029 7.300  0.538  0.100  C18 MJX 7  
MJX N2  N2  N 0 1 N N N 53.131 108.890 73.447 -0.837 -1.145 0.246  N2  MJX 8  
MJX N3  N3  N 0 1 N N N 52.067 106.198 73.830 1.701  0.002  -0.345 N3  MJX 9  
MJX O2  O2  O 0 1 N N N 54.976 115.336 69.436 -6.030 1.897  -0.722 O2  MJX 10 
MJX C10 C6  C 0 1 N N N 53.394 106.410 73.284 1.044  0.259  0.945  C10 MJX 11 
MJX C11 C7  C 0 1 N N N 53.437 107.755 72.561 -0.474 0.182  0.764  C11 MJX 12 
MJX C12 C8  C 0 1 Y N N 51.663 104.884 74.125 3.083  0.135  -0.235 C12 MJX 13 
MJX C13 C9  C 0 1 Y N N 52.590 103.817 74.152 3.632  1.322  0.239  C13 MJX 14 
MJX C14 C10 C 0 1 Y N N 52.164 102.516 74.448 4.998  1.456  0.348  C14 MJX 15 
MJX C3  C11 C 0 1 N N N 54.121 111.712 70.943 -4.366 -0.308 -0.865 C3  MJX 16 
MJX C4  C12 C 0 1 N N N 52.993 112.708 72.877 -4.456 -1.219 1.378  C4  MJX 17 
MJX C5  C13 C 0 1 N N N 53.096 111.381 73.638 -2.934 -1.134 1.513  C5  MJX 18 
MJX C6  C14 C 0 1 N N N 54.001 114.183 71.231 -6.398 -0.121 0.437  C6  MJX 19 
MJX C1  C15 C 0 1 N N N 53.113 110.157 72.684 -2.295 -1.284 0.130  C1  MJX 20 
MJX C2  C16 C 0 1 N N N 54.278 110.383 71.693 -2.841 -0.195 -0.797 C2  MJX 21 
MJX C16 C17 C 0 1 Y N N 49.872 103.313 74.711 5.280  -0.793 -0.492 C16 MJX 22 
MJX C15 C18 C 0 1 Y N N 50.809 102.263 74.728 5.833  0.398  -0.017 C15 MJX 23 
MJX N4  N4  N 0 1 N N N 49.511 100.259 74.283 7.815  1.650  0.544  N4  MJX 24 
MJX N5  N5  N 0 1 N N N 50.970 100.292 76.072 8.123  -0.507 -0.261 N5  MJX 25 
MJX H2  H2  H 0 1 N N N 56.902 114.156 69.820 -8.398 2.175  -0.922 H2  MJX 26 
MJX H3  H3  H 0 1 N N N 51.514 109.426 74.690 -0.498 -0.652 -1.769 H3  MJX 27 
MJX H4  H4  H 0 1 N N N 51.061 108.615 73.153 -0.453 -2.394 -1.400 H4  MJX 28 
MJX H5  H5  H 0 1 N N N 50.643 107.116 75.064 1.660  -2.090 -0.158 H5  MJX 29 
MJX H6  H6  H 0 1 N N N 52.349 107.286 75.600 1.827  -1.486 -1.824 H6  MJX 30 
MJX H7  H7  H 0 1 N N N 49.589 105.428 74.389 3.484  -1.844 -0.962 H7  MJX 31 
MJX H9  H9  H 0 1 N N N 53.632 105.604 72.574 1.362  -0.490 1.670  H9  MJX 32 
MJX H10 H10 H 0 1 N N N 54.131 106.409 74.100 1.318  1.251  1.301  H10 MJX 33 
MJX H11 H11 H 0 1 N N N 54.445 107.897 72.143 -0.796 0.948  0.059  H11 MJX 34 
MJX H12 H12 H 0 1 N N N 52.700 107.738 71.744 -0.963 0.343  1.725  H12 MJX 35 
MJX H13 H13 H 0 1 N N N 53.633 104.006 73.943 2.985  2.141  0.520  H13 MJX 36 
MJX H14 H14 H 0 1 N N N 52.877 101.705 74.461 5.423  2.378  0.715  H14 MJX 37 
MJX H15 H15 H 0 1 N N N 54.970 111.839 70.256 -4.640 -1.283 -1.267 H15 MJX 38 
MJX H16 H16 H 0 1 N N N 53.184 111.691 70.367 -4.759 0.475  -1.514 H16 MJX 39 
MJX H17 H17 H 0 1 N N N 53.047 113.537 73.598 -4.915 -1.098 2.359  H17 MJX 40 
MJX H18 H18 H 0 1 N N N 52.028 112.743 72.350 -4.730 -2.191 0.966  H18 MJX 41 
MJX H19 H19 H 0 1 N N N 52.232 111.292 74.313 -2.660 -0.168 1.938  H19 MJX 42 
MJX H20 H20 H 0 1 N N N 54.024 111.383 74.229 -2.582 -1.932 2.167  H20 MJX 43 
MJX H21 H21 H 0 1 N N N 53.962 114.959 72.010 -6.767 -1.002 -0.088 H21 MJX 44 
MJX H22 H22 H 0 1 N N N 53.079 114.218 70.632 -6.792 -0.112 1.453  H22 MJX 45 
MJX H23 H23 H 0 1 N N N 52.181 110.189 72.101 -2.535 -2.266 -0.278 H23 MJX 46 
MJX H24 H24 H 0 1 N N N 54.293 109.560 70.964 -2.421 -0.323 -1.795 H24 MJX 47 
MJX H25 H25 H 0 1 N N N 55.226 110.396 72.251 -2.566 0.785  -0.409 H25 MJX 48 
MJX H26 H26 H 0 1 N N N 48.832 103.120 74.929 5.923  -1.614 -0.772 H26 MJX 49 
MJX H27 H27 H 0 1 N N N 49.345 99.330  74.613 8.778  1.742  0.620  H27 MJX 50 
MJX H28 H28 H 0 1 N N N 51.647 100.774 76.628 7.740  -1.334 -0.591 H28 MJX 51 
MJX H29 H29 H 0 1 N N N 50.713 99.353  76.300 9.086  -0.415 -0.184 H29 MJX 52 
# 
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 
MJX O2  C7  DOUB N N 1  
MJX C7  O1  SING N N 2  
MJX C7  C6  SING N N 3  
MJX C3  C2  SING N N 4  
MJX C3  N1  SING N N 5  
MJX C6  N1  SING N N 6  
MJX C2  C1  SING N N 7  
MJX N1  C4  SING N N 8  
MJX C11 C10 SING N N 9  
MJX C11 N2  SING N N 10 
MJX C1  N2  SING N N 11 
MJX C1  C5  SING N N 12 
MJX C4  C5  SING N N 13 
MJX C10 N3  SING N N 14 
MJX N2  C8  SING N N 15 
MJX N3  C12 SING N N 16 
MJX N3  C9  SING N N 17 
MJX C8  C9  SING N N 18 
MJX C12 C13 DOUB Y N 19 
MJX C12 C17 SING Y N 20 
MJX C13 C14 SING Y N 21 
MJX N4  C18 DOUB N N 22 
MJX C17 C16 DOUB Y N 23 
MJX C14 C15 DOUB Y N 24 
MJX C16 C15 SING Y N 25 
MJX C15 C18 SING N N 26 
MJX C18 N5  SING N N 27 
MJX O1  H2  SING N N 28 
MJX C8  H3  SING N N 29 
MJX C8  H4  SING N N 30 
MJX C9  H5  SING N N 31 
MJX C9  H6  SING N N 32 
MJX C17 H7  SING N N 33 
MJX C10 H9  SING N N 34 
MJX C10 H10 SING N N 35 
MJX C11 H11 SING N N 36 
MJX C11 H12 SING N N 37 
MJX C13 H13 SING N N 38 
MJX C14 H14 SING N N 39 
MJX C3  H15 SING N N 40 
MJX C3  H16 SING N N 41 
MJX C4  H17 SING N N 42 
MJX C4  H18 SING N N 43 
MJX C5  H19 SING N N 44 
MJX C5  H20 SING N N 45 
MJX C6  H21 SING N N 46 
MJX C6  H22 SING N N 47 
MJX C1  H23 SING N N 48 
MJX C2  H24 SING N N 49 
MJX C2  H25 SING N N 50 
MJX C16 H26 SING N N 51 
MJX N4  H27 SING N N 52 
MJX N5  H28 SING N N 53 
MJX N5  H29 SING N N 54 
# 
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 
MJX SMILES           ACDLabs              12.01 "N=C(N)c1ccc(cc1)N1CCN(CC1)C1CCN(CC(=O)O)CC1"                                                                                         
MJX InChI            InChI                1.03  "InChI=1S/C18H27N5O2/c19-18(20)14-1-3-15(4-2-14)22-9-11-23(12-10-22)16-5-7-21(8-6-16)13-17(24)25/h1-4,16H,5-13H2,(H3,19,20)(H,24,25)" 
MJX InChIKey         InChI                1.03  QGEGSJUSWLLZLH-UHFFFAOYSA-N                                                                                                           
MJX SMILES_CANONICAL CACTVS               3.385 "NC(=N)c1ccc(cc1)N2CCN(CC2)C3CCN(CC3)CC(O)=O"                                                                                         
MJX SMILES           CACTVS               3.385 "NC(=N)c1ccc(cc1)N2CCN(CC2)C3CCN(CC3)CC(O)=O"                                                                                         
MJX SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[H]/N=C(\c1ccc(cc1)N2CCN(CC2)C3CCN(CC3)CC(=O)O)/N"                                                                                   
MJX SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1C(=N)N)N2CCN(CC2)C3CCN(CC3)CC(=O)O"                                                                                         
# 
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 
MJX "SYSTEMATIC NAME" ACDLabs              12.01 "{4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl}acetic acid"     
MJX "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-[4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]ethanoic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
MJX "Create component" 2022-03-16 RCSB 
MJX "Initial release"  2022-08-17 RCSB 
# 
