data_A1ITI
# 
_chem_comp.id                                    A1ITI 
_chem_comp.name                                  "(5~{R})-4-[(4-bromanyl-2-ethyl-phenyl)methyl]-~{N}-ethyl-1-thieno[2,3-c]pyridin-4-ylcarbonyl-1,4-diazepane-5-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H29 Br N4 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-11-07 
_chem_comp.pdbx_modified_date                    2024-11-29 
_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                        529.492 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1ITI 
_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        9HAK 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_chem_comp.pdbx_pcm                              ? 
# 
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_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_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 
A1ITI C4   C1  C  0 1 Y N N N N N -22.635 -3.993 -31.151 -2.713 -0.297 0.394  C4   A1ITI 1  
A1ITI C5   C2  C  0 1 N N N N N N -23.496 -3.749 -29.941 -1.915 -1.572 0.483  C5   A1ITI 2  
A1ITI C7   C3  C  0 1 N N N N N N -21.734 -4.100 -28.224 0.214  -0.435 0.572  C7   A1ITI 3  
A1ITI C8   C4  C  0 1 N N N N N N -21.068 -5.116 -27.324 1.100  0.383  -0.266 C8   A1ITI 4  
A1ITI C10  C5  C  0 1 N N N N N N -22.792 -4.773 -25.491 1.375  -1.393 -2.047 C10  A1ITI 5  
A1ITI C13  C6  C  0 1 Y N N N N N -19.024 -4.964 -25.155 3.911  0.277  0.190  C13  A1ITI 6  
A1ITI C15  C7  C  0 1 Y N N N N N -19.077 -7.558 -25.346 5.703  1.181  -1.407 C15  A1ITI 7  
A1ITI C21  C8  C  0 1 Y N N N N N -18.166 -3.866 -25.177 3.416  0.374  1.483  C21  A1ITI 8  
A1ITI C24  C9  C  0 1 N N N N N N -25.435 -5.141 -28.272 -0.815 -3.773 -0.009 C24  A1ITI 9  
A1ITI C26  C10 C  0 1 N N N N N N -27.883 -4.992 -28.251 -1.512 -5.781 1.184  C26  A1ITI 10 
A1ITI C1   C11 C  0 1 N N N N N N -22.479 -0.610 -31.654 -4.386 -2.003 -1.806 C1   A1ITI 11 
A1ITI C2   C12 C  0 1 N N N N N N -23.308 -1.752 -32.165 -3.320 -0.916 -1.955 C2   A1ITI 12 
A1ITI C3   C13 C  0 1 Y N N N N N -22.550 -3.058 -32.192 -3.385 0.017  -0.773 C3   A1ITI 13 
A1ITI N6   N1  N  0 1 N N N N N N -23.073 -4.494 -28.701 -0.614 -1.382 -0.172 N6   A1ITI 14 
A1ITI N9   N2  N  0 1 N N N N N N -21.385 -4.892 -25.912 1.972  -0.567 -1.036 N9   A1ITI 15 
A1ITI C11  C14 C  0 1 N N N N N N -23.784 -5.394 -26.465 0.841  -2.770 -1.579 C11  A1ITI 16 
A1ITI C12  C15 C  0 1 N N N N N N -20.485 -4.722 -24.929 3.294  -0.643 -0.782 C12  A1ITI 17 
A1ITI C14  C16 C  0 1 Y N N N N N -18.479 -6.249 -25.322 5.027  1.088  -0.184 C14  A1ITI 18 
A1ITI C16  C17 C  0 1 Y N N N N N -18.160 -8.533 -25.541 6.713  2.037  -1.442 C16  A1ITI 19 
A1ITI S17  S1  S  0 1 Y N N N N N -16.542 -7.944 -25.704 6.913  2.830  0.111  S17  A1ITI 20 
A1ITI C18  C18 C  0 1 Y N N N N N -17.083 -6.309 -25.508 5.560  1.938  0.794  C18  A1ITI 21 
A1ITI C19  C19 C  0 1 Y N N N N N -16.309 -5.153 -25.520 4.991  1.957  2.065  C19  A1ITI 22 
A1ITI N20  N3  N  0 1 Y N N N N N -16.841 -3.939 -25.355 3.959  1.194  2.361  N20  A1ITI 23 
A1ITI O22  O1  O  0 1 N N N N N N -20.803 -4.441 -23.787 3.977  -1.470 -1.355 O22  A1ITI 24 
A1ITI C23  C20 C  0 1 N N R N N N -24.151 -4.568 -27.689 0.128  -2.616 -0.212 C23  A1ITI 25 
A1ITI N25  N4  N  0 1 N N N N N N -26.547 -4.472 -27.973 -0.595 -4.656 0.986  N25  A1ITI 26 
A1ITI C27  C21 C  0 1 N N N N N N -28.392 -5.764 -27.077 -1.037 -6.623 2.369  C27  A1ITI 27 
A1ITI O28  O2  O  0 1 N N N N N N -25.402 -6.179 -28.925 -1.773 -3.911 -0.740 O28  A1ITI 28 
A1ITI C29  C22 C  0 1 Y N N N N N -21.908 -5.180 -31.238 -2.778 0.556  1.480  C29  A1ITI 29 
A1ITI C30  C23 C  0 1 Y N N N N N -21.103 -5.449 -32.327 -3.510 1.725  1.398  C30  A1ITI 30 
A1ITI C31  C24 C  0 1 Y N N N N N -21.028 -4.522 -33.341 -4.179 2.042  0.229  C31  A1ITI 31 
A1ITI BR32 BR1 BR 0 0 N N N N N N -19.923 -4.881 -34.843 -5.180 3.642  0.117  BR32 A1ITI 32 
A1ITI C33  C25 C  0 1 Y N N N N N -21.736 -3.336 -33.289 -4.118 1.186  -0.855 C33  A1ITI 33 
A1ITI H1   H1  H  0 1 N N N N N N -23.474 -2.672 -29.717 -1.760 -1.831 1.531  H1   A1ITI 34 
A1ITI H2   H2  H  0 1 N N N N N N -24.525 -4.051 -30.187 -2.458 -2.376 -0.013 H2   A1ITI 35 
A1ITI H3   H3  H  0 1 N N N N N N -21.089 -3.942 -29.101 0.826  -0.993 1.281  H3   A1ITI 36 
A1ITI H4   H4  H  0 1 N N N N N N -21.831 -3.157 -27.666 -0.443 0.230  1.132  H4   A1ITI 37 
A1ITI H5   H5  H  0 1 N N N N N N -21.411 -6.121 -27.609 0.509  0.987  -0.954 H5   A1ITI 38 
A1ITI H6   H6  H  0 1 N N N N N N -19.978 -5.048 -27.458 1.715  1.028  0.362  H6   A1ITI 39 
A1ITI H7   H7  H  0 1 N N N N N N -23.033 -3.705 -25.386 0.546  -0.840 -2.490 H7   A1ITI 40 
A1ITI H8   H8  H  0 1 N N N N N N -22.905 -5.272 -24.517 2.118  -1.567 -2.826 H8   A1ITI 41 
A1ITI H9   H9  H  0 1 N N N N N N -20.134 -7.740 -25.223 5.419  0.593  -2.266 H9   A1ITI 42 
A1ITI H10  H10 H  0 1 N N N N N N -18.601 -2.887 -25.041 2.571  -0.231 1.774  H10  A1ITI 43 
A1ITI H11  H11 H  0 1 N N N N N N -28.564 -4.153 -28.457 -2.514 -5.402 1.385  H11  A1ITI 44 
A1ITI H12  H12 H  0 1 N N N N N N -27.840 -5.653 -29.129 -1.531 -6.397 0.285  H12  A1ITI 45 
A1ITI H13  H13 H  0 1 N N N N N N -23.081 0.311  -31.657 -4.338 -2.678 -2.661 H13  A1ITI 46 
A1ITI H14  H14 H  0 1 N N N N N N -22.148 -0.828 -30.628 -4.207 -2.565 -0.889 H14  A1ITI 47 
A1ITI H15  H15 H  0 1 N N N N N N -21.601 -0.476 -32.302 -5.372 -1.541 -1.762 H15  A1ITI 48 
A1ITI H16  H16 H  0 1 N N N N N N -23.639 -1.516 -33.187 -2.333 -1.378 -1.998 H16  A1ITI 49 
A1ITI H17  H17 H  0 1 N N N N N N -24.186 -1.869 -31.513 -3.499 -0.354 -2.871 H17  A1ITI 50 
A1ITI H19  H19 H  0 1 N N N N N N -24.712 -5.598 -25.910 0.135  -3.155 -2.315 H19  A1ITI 51 
A1ITI H20  H20 H  0 1 N N N N N N -23.353 -6.342 -26.820 1.674  -3.466 -1.476 H20  A1ITI 52 
A1ITI H21  H21 H  0 1 N N N N N N -18.414 -9.581 -25.590 7.330  2.222  -2.309 H21  A1ITI 53 
A1ITI H22  H22 H  0 1 N N N N N N -15.243 -5.240 -25.668 5.401  2.612  2.820  H22  A1ITI 54 
A1ITI H23  H23 H  0 1 N N N N N N -24.369 -3.546 -27.347 0.874  -2.614 0.583  H23  A1ITI 55 
A1ITI H24  H24 H  0 1 N N N N N N -26.464 -3.575 -27.539 0.171  -4.546 1.571  H24  A1ITI 56 
A1ITI H25  H25 H  0 1 N N N N N N -29.398 -6.150 -27.299 -1.720 -7.460 2.516  H25  A1ITI 57 
A1ITI H26  H26 H  0 1 N N N N N N -27.714 -6.605 -26.870 -0.036 -7.003 2.167  H26  A1ITI 58 
A1ITI H27  H27 H  0 1 N N N N N N -28.438 -5.105 -26.197 -1.018 -6.008 3.268  H27  A1ITI 59 
A1ITI H28  H28 H  0 1 N N N N N N -21.976 -5.903 -30.438 -2.256 0.308  2.393  H28  A1ITI 60 
A1ITI H29  H29 H  0 1 N N N N N N -20.542 -6.370 -32.382 -3.561 2.391  2.247  H29  A1ITI 61 
A1ITI H30  H30 H  0 1 N N N N N N -21.659 -2.625 -34.098 -4.640 1.434  -1.768 H30  A1ITI 62 
# 
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 
A1ITI BR32 C31 SING N N 1  
A1ITI C31  C33 DOUB Y N 2  
A1ITI C31  C30 SING Y N 3  
A1ITI C33  C3  SING Y N 4  
A1ITI C30  C29 DOUB Y N 5  
A1ITI C3   C2  SING N N 6  
A1ITI C3   C4  DOUB Y N 7  
A1ITI C2   C1  SING N N 8  
A1ITI C29  C4  SING Y N 9  
A1ITI C4   C5  SING N N 10 
A1ITI C5   N6  SING N N 11 
A1ITI O28  C24 DOUB N N 12 
A1ITI N6   C7  SING N N 13 
A1ITI N6   C23 SING N N 14 
A1ITI C24  N25 SING N N 15 
A1ITI C24  C23 SING N N 16 
A1ITI C26  N25 SING N N 17 
A1ITI C26  C27 SING N N 18 
A1ITI C7   C8  SING N N 19 
A1ITI C23  C11 SING N N 20 
A1ITI C8   N9  SING N N 21 
A1ITI C11  C10 SING N N 22 
A1ITI N9   C10 SING N N 23 
A1ITI N9   C12 SING N N 24 
A1ITI S17  C16 SING Y N 25 
A1ITI S17  C18 SING Y N 26 
A1ITI C16  C15 DOUB Y N 27 
A1ITI C19  C18 DOUB Y N 28 
A1ITI C19  N20 SING Y N 29 
A1ITI C18  C14 SING Y N 30 
A1ITI N20  C21 DOUB Y N 31 
A1ITI C15  C14 SING Y N 32 
A1ITI C14  C13 DOUB Y N 33 
A1ITI C21  C13 SING Y N 34 
A1ITI C13  C12 SING N N 35 
A1ITI C12  O22 DOUB N N 36 
A1ITI C5   H1  SING N N 37 
A1ITI C5   H2  SING N N 38 
A1ITI C7   H3  SING N N 39 
A1ITI C7   H4  SING N N 40 
A1ITI C8   H5  SING N N 41 
A1ITI C8   H6  SING N N 42 
A1ITI C10  H7  SING N N 43 
A1ITI C10  H8  SING N N 44 
A1ITI C15  H9  SING N N 45 
A1ITI C21  H10 SING N N 46 
A1ITI C26  H11 SING N N 47 
A1ITI C26  H12 SING N N 48 
A1ITI C1   H13 SING N N 49 
A1ITI C1   H14 SING N N 50 
A1ITI C1   H15 SING N N 51 
A1ITI C2   H16 SING N N 52 
A1ITI C2   H17 SING N N 53 
A1ITI C11  H19 SING N N 54 
A1ITI C11  H20 SING N N 55 
A1ITI C16  H21 SING N N 56 
A1ITI C19  H22 SING N N 57 
A1ITI C23  H23 SING N N 58 
A1ITI N25  H24 SING N N 59 
A1ITI C27  H25 SING N N 60 
A1ITI C27  H26 SING N N 61 
A1ITI C27  H27 SING N N 62 
A1ITI C29  H28 SING N N 63 
A1ITI C30  H29 SING N N 64 
A1ITI C33  H30 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 
A1ITI InChI            InChI                1.06  "InChI=1S/C25H29BrN4O2S/c1-3-17-13-19(26)6-5-18(17)16-30-11-10-29(9-7-22(30)24(31)28-4-2)25(32)21-14-27-15-23-20(21)8-12-33-23/h5-6,8,12-15,22H,3-4,7,9-11,16H2,1-2H3,(H,28,31)/t22-/m1/s1" 
A1ITI InChIKey         InChI                1.06  XJUPLZSRHVEZGN-JOCHJYFZSA-N                                                                                                                                                                 
A1ITI SMILES_CANONICAL CACTVS               3.385 "CCNC(=O)[C@H]1CCN(CCN1Cc2ccc(Br)cc2CC)C(=O)c3cncc4sccc34"                                                                                                                                  
A1ITI SMILES           CACTVS               3.385 "CCNC(=O)[CH]1CCN(CCN1Cc2ccc(Br)cc2CC)C(=O)c3cncc4sccc34"                                                                                                                                   
A1ITI SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCc1cc(ccc1CN2CCN(CC[C@@H]2C(=O)NCC)C(=O)c3cncc4c3ccs4)Br"                                                                                                                                 
A1ITI SMILES           "OpenEye OEToolkits" 2.0.7 "CCc1cc(ccc1CN2CCN(CCC2C(=O)NCC)C(=O)c3cncc4c3ccs4)Br"                                                                                                                                      
# 
_pdbx_chem_comp_identifier.comp_id           A1ITI 
_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        "(5~{R})-4-[(4-bromanyl-2-ethyl-phenyl)methyl]-~{N}-ethyl-1-thieno[2,3-c]pyridin-4-ylcarbonyl-1,4-diazepane-5-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1ITI "Create component" 2024-11-07 PDBE 
A1ITI "Initial release"  2024-12-04 RCSB 
# 
