data_MQ2
# 
_chem_comp.id                                    MQ2 
_chem_comp.name                                  "~{N}-[3-[[4-[(4-bromophenyl)methyl]piperazin-1-yl]methyl]phenyl]-2-ethyl-2-methanoyl-butanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H32 Br N3 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2019-10-19 
_chem_comp.pdbx_modified_date                    2024-09-27 
_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                        486.444 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     MQ2 
_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        6T6T 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
_chem_comp.pdbx_pcm                              Y 
# 
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.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
MQ2 C10 C1  C  0 1 Y N N N N N -7.165  52.202 -3.868 -1.927 1.825  -1.528 C10 MQ2 1  
MQ2 C15 C2  C  0 1 N N N N N N -8.917  56.135 -2.611 1.620  3.100  1.550  C15 MQ2 2  
MQ2 C17 C3  C  0 1 N N N N N N -6.690  56.813 -2.091 1.753  0.943  0.459  C17 MQ2 3  
MQ2 C21 C4  C  0 1 N N N N N N -7.367  45.814 -0.157 -6.663 -0.406 1.966  C21 MQ2 4  
MQ2 C22 C5  C  0 1 N N N N N N -8.874  45.635 -0.069 -5.492 -1.137 2.625  C22 MQ2 5  
MQ2 C24 C6  C  0 1 N N N N N N -4.283  48.154 -0.331 -8.482 -2.658 1.514  C24 MQ2 6  
MQ2 C26 C7  C  0 1 Y N N N N N -9.588  59.089 -2.877 4.514  0.737  1.409  C26 MQ2 7  
MQ2 C28 C8  C  0 1 Y N N N N N -10.683 59.540 -4.982 5.279  -1.422 0.712  C28 MQ2 8  
MQ2 C11 C9  C  0 1 Y N N N N N -6.796  51.319 -2.852 -3.115 1.659  -0.844 C11 MQ2 9  
MQ2 C12 C10 C  0 1 N N N N N N -6.503  53.557 -3.970 -0.995 2.949  -1.157 C12 MQ2 10 
MQ2 C14 C11 C  0 1 N N N N N N -8.415  54.981 -3.472 0.711  3.611  0.429  C14 MQ2 11 
MQ2 C18 C12 C  0 1 N N N N N N -6.126  55.664 -2.920 0.844  1.454  -0.662 C18 MQ2 12 
MQ2 C23 C13 C  0 1 N N N N N N -5.278  47.011 -0.488 -7.221 -2.467 0.669  C23 MQ2 13 
MQ2 C25 C14 C  0 1 N N N N N N -8.440  58.495 -2.089 3.459  1.605  2.046  C25 MQ2 14 
MQ2 C27 C15 C  0 1 Y N N N N N -9.614  59.000 -4.272 4.314  -0.627 1.300  C27 MQ2 15 
MQ2 C29 C16 C  0 1 Y N N N N N -11.726 60.176 -4.310 6.444  -0.854 0.231  C29 MQ2 16 
MQ2 C30 C17 C  0 1 Y N N N N N -11.704 60.266 -2.916 6.646  0.510  0.344  C30 MQ2 17 
MQ2 C31 C18 C  0 1 Y N N N N N -10.636 59.720 -2.201 5.679  1.305  0.929  C31 MQ2 18 
MQ2 C2  C19 C  0 1 N N N N N N -6.999  47.875 1.180  -8.051 -0.255 -0.084 C2  MQ2 19 
MQ2 C3  C20 C  0 1 N N N N N N -6.783  47.244 -0.203 -6.897 -0.975 0.565  C3  MQ2 20 
MQ2 C4  C21 C  0 1 N N N N N N -7.385  48.010 -1.391 -5.655 -0.787 -0.268 C4  MQ2 21 
MQ2 N5  N1  N  0 1 N N N N N N -6.955  49.256 -1.695 -5.179 0.452  -0.496 N5  MQ2 22 
MQ2 C6  C22 C  0 1 Y N N N N N -7.388  50.051 -2.737 -3.974 0.622  -1.186 C6  MQ2 23 
MQ2 C7  C23 C  0 1 Y N N N N N -8.369  49.705 -3.697 -3.633 -0.246 -2.216 C7  MQ2 24 
MQ2 C8  C24 C  0 1 Y N N N N N -8.733  50.590 -4.713 -2.443 -0.075 -2.896 C8  MQ2 25 
MQ2 C9  C25 C  0 1 Y N N N N N -8.132  51.840 -4.802 -1.589 0.955  -2.549 C9  MQ2 26 
MQ2 N13 N2  N  0 1 N N N N N N -7.075  54.535 -3.025 -0.055 2.487  -0.128 N13 MQ2 27 
MQ2 N16 N3  N  0 1 N N N N N N -7.951  57.248 -2.709 2.519  2.067  1.016  N16 MQ2 28 
MQ2 O19 O1  O  0 1 N N N N N N -8.229  47.437 -2.059 -5.085 -1.752 -0.733 O19 MQ2 29 
MQ2 O20 O2  O  0 1 N N N N N N -6.200  48.100 2.083  -9.031 -0.871 -0.428 O20 MQ2 30 
MQ2 BR  BR1 BR 0 0 N N N N N N -13.157 60.906 -5.305 7.765  -1.942 -0.573 BR  MQ2 31 
MQ2 H1  H1  H  0 1 N N N N N N -9.902  56.466 -2.972 2.210  3.927  1.945  H1  MQ2 32 
MQ2 H2  H2  H  0 1 N N N N N N -9.001  55.808 -1.564 1.010  2.675  2.347  H2  MQ2 33 
MQ2 H3  H3  H  0 1 N N N N N N -6.877  56.473 -1.062 1.144  0.493  1.244  H3  MQ2 34 
MQ2 H4  H4  H  0 1 N N N N N N -5.974  57.648 -2.077 2.440  0.197  0.059  H4  MQ2 35 
MQ2 H5  H5  H  0 1 N N N N N N -7.034  45.301 -1.071 -7.562 -0.542 2.568  H5  MQ2 36 
MQ2 H6  H6  H  0 1 N N N N N N -6.932  45.316 0.722  -6.433 0.657  1.892  H6  MQ2 37 
MQ2 H7  H7  H  0 1 N N N N N N -9.116  44.562 -0.046 -5.722 -2.200 2.698  H7  MQ2 38 
MQ2 H8  H8  H  0 1 N N N N N N -9.247  46.115 0.848  -4.594 -1.001 2.022  H8  MQ2 39 
MQ2 H9  H9  H  0 1 N N N N N N -9.350  46.099 -0.945 -5.325 -0.731 3.622  H9  MQ2 40 
MQ2 H10 H10 H  0 1 N N N N N N -3.272  47.797 -0.576 -9.316 -2.137 1.045  H10 MQ2 41 
MQ2 H11 H11 H  0 1 N N N N N N -4.557  48.974 -1.011 -8.712 -3.721 1.588  H11 MQ2 42 
MQ2 H12 H12 H  0 1 N N N N N N -4.302  48.517 0.707  -8.315 -2.252 2.512  H12 MQ2 43 
MQ2 H13 H13 H  0 1 N N N N N N -10.704 59.466 -6.059 5.121  -2.487 0.624  H13 MQ2 44 
MQ2 H14 H14 H  0 1 N N N N N N -6.040  51.617 -2.140 -3.377 2.336  -0.044 H14 MQ2 45 
MQ2 H15 H15 H  0 1 N N N N N N -5.430  53.443 -3.754 -0.441 3.268  -2.040 H15 MQ2 46 
MQ2 H16 H16 H  0 1 N N N N N N -6.633  53.937 -4.994 -1.574 3.788  -0.770 H16 MQ2 47 
MQ2 H17 H17 H  0 1 N N N N N N -8.354  55.312 -4.519 0.024  4.356  0.830  H17 MQ2 48 
MQ2 H18 H18 H  0 1 N N N N N N -9.120  54.140 -3.394 1.319  4.061  -0.356 H18 MQ2 49 
MQ2 H19 H19 H  0 1 N N N N N N -5.200  55.306 -2.446 1.454  1.880  -1.459 H19 MQ2 50 
MQ2 H20 H20 H  0 1 N N N N N N -5.901  56.033 -3.931 0.254  0.627  -1.058 H20 MQ2 51 
MQ2 H21 H21 H  0 1 N N N N N N -5.203  46.666 -1.530 -6.386 -2.988 1.138  H21 MQ2 52 
MQ2 H22 H22 H  0 1 N N N N N N -4.948  46.209 0.188  -7.388 -2.873 -0.329 H22 MQ2 53 
MQ2 H23 H23 H  0 1 N N N N N N -7.616  59.223 -2.052 2.920  1.028  2.798  H23 MQ2 54 
MQ2 H24 H24 H  0 1 N N N N N N -8.783  58.276 -1.067 3.933  2.465  2.518  H24 MQ2 55 
MQ2 H25 H25 H  0 1 N N N N N N -8.806  58.513 -4.798 3.403  -1.071 1.676  H25 MQ2 56 
MQ2 H26 H26 H  0 1 N N N N N N -12.511 60.757 -2.393 7.556  0.954  -0.030 H26 MQ2 57 
MQ2 H27 H27 H  0 1 N N N N N N -10.620 59.785 -1.123 5.833  2.371  1.011  H27 MQ2 58 
MQ2 H28 H28 H  0 1 N N N N N N -8.017  48.167 1.391  -8.002 0.812  -0.241 H28 MQ2 59 
MQ2 H29 H29 H  0 1 N N N N N N -6.248  49.642 -1.102 -5.671 1.227  -0.181 H29 MQ2 60 
MQ2 H30 H30 H  0 1 N N N N N N -8.845  48.737 -3.642 -4.298 -1.053 -2.484 H30 MQ2 61 
MQ2 H31 H31 H  0 1 N N N N N N -9.485  50.302 -5.433 -2.178 -0.750 -3.696 H31 MQ2 62 
MQ2 H32 H32 H  0 1 N N N N N N -8.413  52.525 -5.589 -0.659 1.087  -3.082 H32 MQ2 63 
# 
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 
MQ2 BR  C29 SING N N 1  
MQ2 C28 C29 DOUB Y N 2  
MQ2 C28 C27 SING Y N 3  
MQ2 C9  C8  DOUB Y N 4  
MQ2 C9  C10 SING Y N 5  
MQ2 C8  C7  SING Y N 6  
MQ2 C29 C30 SING Y N 7  
MQ2 C27 C26 DOUB Y N 8  
MQ2 C12 C10 SING N N 9  
MQ2 C12 N13 SING N N 10 
MQ2 C10 C11 DOUB Y N 11 
MQ2 C7  C6  DOUB Y N 12 
MQ2 C14 N13 SING N N 13 
MQ2 C14 C15 SING N N 14 
MQ2 N13 C18 SING N N 15 
MQ2 C18 C17 SING N N 16 
MQ2 C30 C31 DOUB Y N 17 
MQ2 C26 C31 SING Y N 18 
MQ2 C26 C25 SING N N 19 
MQ2 C11 C6  SING Y N 20 
MQ2 C6  N5  SING N N 21 
MQ2 N16 C15 SING N N 22 
MQ2 N16 C17 SING N N 23 
MQ2 N16 C25 SING N N 24 
MQ2 O19 C4  DOUB N N 25 
MQ2 N5  C4  SING N N 26 
MQ2 C4  C3  SING N N 27 
MQ2 C23 C24 SING N N 28 
MQ2 C23 C3  SING N N 29 
MQ2 C3  C21 SING N N 30 
MQ2 C3  C2  SING N N 31 
MQ2 C21 C22 SING N N 32 
MQ2 C2  O20 DOUB N N 33 
MQ2 C15 H1  SING N N 34 
MQ2 C15 H2  SING N N 35 
MQ2 C17 H3  SING N N 36 
MQ2 C17 H4  SING N N 37 
MQ2 C21 H5  SING N N 38 
MQ2 C21 H6  SING N N 39 
MQ2 C22 H7  SING N N 40 
MQ2 C22 H8  SING N N 41 
MQ2 C22 H9  SING N N 42 
MQ2 C24 H10 SING N N 43 
MQ2 C24 H11 SING N N 44 
MQ2 C24 H12 SING N N 45 
MQ2 C28 H13 SING N N 46 
MQ2 C11 H14 SING N N 47 
MQ2 C12 H15 SING N N 48 
MQ2 C12 H16 SING N N 49 
MQ2 C14 H17 SING N N 50 
MQ2 C14 H18 SING N N 51 
MQ2 C18 H19 SING N N 52 
MQ2 C18 H20 SING N N 53 
MQ2 C23 H21 SING N N 54 
MQ2 C23 H22 SING N N 55 
MQ2 C25 H23 SING N N 56 
MQ2 C25 H24 SING N N 57 
MQ2 C27 H25 SING N N 58 
MQ2 C30 H26 SING N N 59 
MQ2 C31 H27 SING N N 60 
MQ2 C2  H28 SING N N 61 
MQ2 N5  H29 SING N N 62 
MQ2 C7  H30 SING N N 63 
MQ2 C8  H31 SING N N 64 
MQ2 C9  H32 SING N N 65 
# 
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 
MQ2 InChI            InChI                1.03  "InChI=1S/C25H32BrN3O2/c1-3-25(4-2,19-30)24(31)27-23-7-5-6-21(16-23)18-29-14-12-28(13-15-29)17-20-8-10-22(26)11-9-20/h5-11,16,19H,3-4,12-15,17-18H2,1-2H3,(H,27,31)" 
MQ2 InChIKey         InChI                1.03  LULPAFAMHVUJQY-UHFFFAOYSA-N                                                                                                                                          
MQ2 SMILES_CANONICAL CACTVS               3.385 "CCC(CC)(C=O)C(=O)Nc1cccc(CN2CCN(CC2)Cc3ccc(Br)cc3)c1"                                                                                                               
MQ2 SMILES           CACTVS               3.385 "CCC(CC)(C=O)C(=O)Nc1cccc(CN2CCN(CC2)Cc3ccc(Br)cc3)c1"                                                                                                               
MQ2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCC(CC)(C=O)C(=O)Nc1cccc(c1)CN2CCN(CC2)Cc3ccc(cc3)Br"                                                                                                               
MQ2 SMILES           "OpenEye OEToolkits" 2.0.7 "CCC(CC)(C=O)C(=O)Nc1cccc(c1)CN2CCN(CC2)Cc3ccc(cc3)Br"                                                                                                               
# 
_pdbx_chem_comp_identifier.comp_id           MQ2 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "~{N}-[3-[[4-[(4-bromophenyl)methyl]piperazin-1-yl]methyl]phenyl]-2-ethyl-2-methanoyl-butanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
MQ2 "Create component" 2019-10-19 EBI  
MQ2 "Initial release"  2021-07-14 RCSB 
MQ2 "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            MQ2 
_pdbx_chem_comp_pcm.modified_residue_id                SER 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               C2 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   OG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
