data_A1IRE
# 
_chem_comp.id                                    A1IRE 
_chem_comp.name                                  "6-chloranyl-2-ethyl-N-[[4-[2-(trifluoromethylsulfonyl)-2-azaspiro[3.3]heptan-6-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H24 Cl F3 N4 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-10-04 
_chem_comp.pdbx_modified_date                    2025-04-04 
_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                        540.986 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IRE 
_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        9GY6 
_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 
A1IRE C10  C1  C  0 1 Y N N N N N 161.842 152.995 181.713 -6.035 1.727  0.463  C10  A1IRE 1  
A1IRE C13  C2  C  0 1 N N N N N N 164.830 153.355 182.719 -5.325 -1.302 0.966  C13  A1IRE 2  
A1IRE C02  C3  C  0 1 N N N N N N 165.036 151.206 185.137 -7.040 -2.917 -1.080 C02  A1IRE 3  
A1IRE C03  C4  C  0 1 Y N N N N N 163.823 151.496 184.253 -7.000 -1.421 -0.896 C03  A1IRE 4  
A1IRE C05  C5  C  0 1 Y N N N N N 161.810 151.416 183.407 -7.418 0.694  -1.160 C05  A1IRE 5  
A1IRE C06  C6  C  0 1 Y N N N N N 160.456 151.102 183.117 -7.889 1.957  -1.562 C06  A1IRE 6  
A1IRE C07  C7  C  0 1 Y N N N N N 159.801 151.771 182.090 -7.411 3.076  -0.948 C07  A1IRE 7  
A1IRE C08  C8  C  0 1 Y N N N N N 160.516 152.734 181.380 -6.472 2.952  0.086  C08  A1IRE 8  
A1IRE C12  C9  C  0 1 Y N N N N N 163.728 152.414 183.212 -6.224 -0.737 0.025  C12  A1IRE 9  
A1IRE C01  C10 C  0 1 N N N N N N 164.682 150.419 186.390 -5.986 -3.332 -2.108 C01  A1IRE 10 
A1IRE C16  C11 C  0 1 N N N N N N 167.267 153.937 182.520 -3.064 -1.805 1.722  C16  A1IRE 11 
A1IRE C17  C12 C  0 1 Y N N N N N 167.727 154.726 183.741 -1.659 -1.729 1.184  C17  A1IRE 12 
A1IRE C18  C13 C  0 1 Y N N N N N 168.256 154.062 184.834 -1.120 -2.804 0.504  C18  A1IRE 13 
A1IRE C19  C14 C  0 1 Y N N N N N 168.668 154.776 185.947 0.169  -2.734 0.010  C19  A1IRE 14 
A1IRE C20  C15 C  0 1 Y N N N N N 168.537 156.155 185.961 0.920  -1.588 0.197  C20  A1IRE 15 
A1IRE C21  C16 C  0 1 Y N N N N N 168.007 156.816 184.869 0.381  -0.512 0.878  C21  A1IRE 16 
A1IRE C22  C17 C  0 1 Y N N N N N 167.596 156.102 183.758 -0.910 -0.581 1.367  C22  A1IRE 17 
A1IRE C23  C18 C  0 1 N N N N N N 168.985 156.971 187.172 2.326  -1.512 -0.340 C23  A1IRE 18 
A1IRE C24  C19 C  0 1 N N N N N N 169.034 156.021 188.367 2.697  -0.127 -0.900 C24  A1IRE 19 
A1IRE C25  C20 C  0 1 N N N N N N 170.386 156.607 188.760 4.060  -0.320 -0.236 C25  A1IRE 20 
A1IRE C26  C21 C  0 1 N N N N N N 170.373 157.492 187.521 3.389  -1.278 0.748  C26  A1IRE 21 
A1IRE C27  C22 C  0 1 N N N N N N 169.935 157.626 189.742 5.286  -0.743 -1.047 C27  A1IRE 22 
A1IRE C29  C23 C  0 1 N N N N N N 170.667 155.682 189.889 4.882  0.873  0.252  C29  A1IRE 23 
A1IRE C33  C24 C  0 1 N N N N N N 172.371 158.727 192.123 8.503  1.153  -0.692 C33  A1IRE 24 
A1IRE F34  F1  F  0 1 N N N N N N 173.688 158.391 192.226 7.940  2.431  -0.599 F34  A1IRE 25 
A1IRE F35  F2  F  0 1 N N N N N N 172.047 159.619 193.104 8.376  0.683  -2.003 F35  A1IRE 26 
A1IRE F36  F3  F  0 1 N N N N N N 172.140 159.290 190.902 9.857  1.214  -0.346 F36  A1IRE 27 
A1IRE N04  N1  N  0 1 Y N N N N N 162.644 150.903 184.351 -7.700 -0.536 -1.586 N04  A1IRE 28 
A1IRE N11  N2  N  0 1 Y N N N N N 162.449 152.320 182.727 -6.499 0.607  -0.153 N11  A1IRE 29 
A1IRE N15  N3  N  0 1 N N N N N N 166.225 153.045 182.965 -4.003 -1.325 0.705  N15  A1IRE 30 
A1IRE N28  N4  N  0 1 N N N N N N 170.611 156.848 190.816 6.066  0.051  -0.076 N28  A1IRE 31 
A1IRE O14  O1  O  0 1 N N N N N N 164.553 154.351 182.139 -5.748 -1.767 2.009  O14  A1IRE 32 
A1IRE O31  O2  O  0 1 N N N N N N 172.104 156.126 192.848 8.059  -1.312 0.228  O31  A1IRE 33 
A1IRE O32  O3  O  0 1 N N N N N N 170.329 157.445 193.334 7.587  0.582  1.748  O32  A1IRE 34 
A1IRE S30  S1  S  0 1 N N N N N N 171.341 157.248 192.303 7.639  0.029  0.440  S30  A1IRE 35 
A1IRE CL09 CL1 CL 0 0 N N N N N N 159.713 153.616 180.052 -5.868 4.370  0.884  CL09 A1IRE 36 
A1IRE H1   H1  H  0 1 N N N N N N 162.395 153.741 181.161 -5.309 1.639  1.257  H1   A1IRE 37 
A1IRE H2   H2  H  0 1 N N N N N N 165.765 150.626 184.553 -6.831 -3.406 -0.128 H2   A1IRE 38 
A1IRE H3   H3  H  0 1 N N N N N N 165.487 152.163 185.439 -8.028 -3.213 -1.431 H3   A1IRE 39 
A1IRE H4   H4  H  0 1 N N N N N N 159.938 150.348 183.691 -8.615 2.039  -2.357 H4   A1IRE 40 
A1IRE H5   H5  H  0 1 N N N N N N 158.771 151.552 181.850 -7.764 4.052  -1.247 H5   A1IRE 41 
A1IRE H6   H6  H  0 1 N N N N N N 165.592 150.242 186.982 -6.195 -2.843 -3.060 H6   A1IRE 42 
A1IRE H7   H7  H  0 1 N N N N N N 163.959 150.991 186.990 -4.998 -3.036 -1.757 H7   A1IRE 43 
A1IRE H8   H8  H  0 1 N N N N N N 164.238 149.454 186.104 -6.015 -4.414 -2.241 H8   A1IRE 44 
A1IRE H9   H9  H  0 1 N N N N N N 168.106 153.360 182.104 -3.301 -2.838 1.976  H9   A1IRE 45 
A1IRE H10  H10 H  0 1 N N N N N N 166.877 154.622 181.753 -3.146 -1.184 2.614  H10  A1IRE 46 
A1IRE H11  H11 H  0 1 N N N N N N 168.348 152.986 184.819 -1.706 -3.699 0.358  H11  A1IRE 47 
A1IRE H12  H12 H  0 1 N N N N N N 169.089 154.261 186.798 0.591  -3.575 -0.521 H12  A1IRE 48 
A1IRE H13  H13 H  0 1 N N N N N N 167.914 157.892 184.883 0.967  0.383  1.024  H13  A1IRE 49 
A1IRE H14  H14 H  0 1 N N N N N N 167.175 156.617 182.908 -1.333 0.261  1.895  H14  A1IRE 50 
A1IRE H15  H15 H  0 1 N N N N N N 168.244 157.759 187.369 2.566  -2.335 -1.014 H15  A1IRE 51 
A1IRE H16  H16 H  0 1 N N N N N N 168.238 156.187 189.108 2.741  -0.092 -1.988 H16  A1IRE 52 
A1IRE H17  H17 H  0 1 N N N N N N 169.066 154.956 188.095 2.114  0.689  -0.472 H17  A1IRE 53 
A1IRE H18  H18 H  0 1 N N N N N N 171.147 157.241 186.781 3.001  -0.787 1.641  H18  A1IRE 54 
A1IRE H19  H19 H  0 1 N N N N N N 170.408 158.570 187.737 3.986  -2.161 0.974  H19  A1IRE 55 
A1IRE H20  H20 H  0 1 N N N N N N 170.353 158.630 189.578 5.492  -1.813 -1.007 H20  A1IRE 56 
A1IRE H21  H21 H  0 1 N N N N N N 168.843 157.697 189.852 5.304  -0.342 -2.060 H21  A1IRE 57 
A1IRE H22  H22 H  0 1 N N N N N N 169.886 154.927 190.062 4.779  1.763  -0.369 H22  A1IRE 58 
A1IRE H23  H23 H  0 1 N N N N N N 171.649 155.189 189.838 4.770  1.080  1.316  H23  A1IRE 59 
A1IRE H24  H24 H  0 1 N N N N N N 166.467 152.204 183.448 -3.673 -1.024 -0.156 H24  A1IRE 60 
# 
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 
A1IRE CL09 C08 SING N N 1  
A1IRE C08  C10 DOUB Y N 2  
A1IRE C08  C07 SING Y N 3  
A1IRE C10  N11 SING Y N 4  
A1IRE C07  C06 DOUB Y N 5  
A1IRE O14  C13 DOUB N N 6  
A1IRE C16  N15 SING N N 7  
A1IRE C16  C17 SING N N 8  
A1IRE C13  N15 SING N N 9  
A1IRE C13  C12 SING N N 10 
A1IRE N11  C12 SING Y N 11 
A1IRE N11  C05 SING Y N 12 
A1IRE C06  C05 SING Y N 13 
A1IRE C12  C03 DOUB Y N 14 
A1IRE C05  N04 DOUB Y N 15 
A1IRE C17  C22 DOUB Y N 16 
A1IRE C17  C18 SING Y N 17 
A1IRE C22  C21 SING Y N 18 
A1IRE C03  N04 SING Y N 19 
A1IRE C03  C02 SING N N 20 
A1IRE C18  C19 DOUB Y N 21 
A1IRE C21  C20 DOUB Y N 22 
A1IRE C02  C01 SING N N 23 
A1IRE C19  C20 SING Y N 24 
A1IRE C20  C23 SING N N 25 
A1IRE C23  C26 SING N N 26 
A1IRE C23  C24 SING N N 27 
A1IRE C26  C25 SING N N 28 
A1IRE C24  C25 SING N N 29 
A1IRE C25  C27 SING N N 30 
A1IRE C25  C29 SING N N 31 
A1IRE C27  N28 SING N N 32 
A1IRE C29  N28 SING N N 33 
A1IRE N28  S30 SING N N 34 
A1IRE F36  C33 SING N N 35 
A1IRE C33  F34 SING N N 36 
A1IRE C33  S30 SING N N 37 
A1IRE C33  F35 SING N N 38 
A1IRE S30  O31 DOUB N N 39 
A1IRE S30  O32 DOUB N N 40 
A1IRE C10  H1  SING N N 41 
A1IRE C02  H2  SING N N 42 
A1IRE C02  H3  SING N N 43 
A1IRE C06  H4  SING N N 44 
A1IRE C07  H5  SING N N 45 
A1IRE C01  H6  SING N N 46 
A1IRE C01  H7  SING N N 47 
A1IRE C01  H8  SING N N 48 
A1IRE C16  H9  SING N N 49 
A1IRE C16  H10 SING N N 50 
A1IRE C18  H11 SING N N 51 
A1IRE C19  H12 SING N N 52 
A1IRE C21  H13 SING N N 53 
A1IRE C22  H14 SING N N 54 
A1IRE C23  H15 SING N N 55 
A1IRE C24  H16 SING N N 56 
A1IRE C24  H17 SING N N 57 
A1IRE C26  H18 SING N N 58 
A1IRE C26  H19 SING N N 59 
A1IRE C27  H20 SING N N 60 
A1IRE C27  H21 SING N N 61 
A1IRE C29  H22 SING N N 62 
A1IRE C29  H23 SING N N 63 
A1IRE N15  H24 SING N N 64 
# 
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 
A1IRE InChI            InChI                1.06  "InChI=1S/C24H24ClF3N4O3S/c1-2-19-21(32-12-18(25)7-8-20(32)30-19)22(33)29-11-15-3-5-16(6-4-15)17-9-23(10-17)13-31(14-23)36(34,35)24(26,27)28/h3-8,12,17H,2,9-11,13-14H2,1H3,(H,29,33)" 
A1IRE InChIKey         InChI                1.06  GIXVZWVAKMICTO-UHFFFAOYSA-N                                                                                                                                                            
A1IRE SMILES_CANONICAL CACTVS               3.385 "CCc1nc2ccc(Cl)cn2c1C(=O)NCc3ccc(cc3)C4CC5(C4)CN(C5)[S](=O)(=O)C(F)(F)F"                                                                                                               
A1IRE SMILES           CACTVS               3.385 "CCc1nc2ccc(Cl)cn2c1C(=O)NCc3ccc(cc3)C4CC5(C4)CN(C5)[S](=O)(=O)C(F)(F)F"                                                                                                               
A1IRE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCc1c(n2cc(ccc2n1)Cl)C(=O)NCc3ccc(cc3)C4CC5(C4)CN(C5)S(=O)(=O)C(F)(F)F"                                                                                                               
A1IRE SMILES           "OpenEye OEToolkits" 2.0.7 "CCc1c(n2cc(ccc2n1)Cl)C(=O)NCc3ccc(cc3)C4CC5(C4)CN(C5)S(=O)(=O)C(F)(F)F"                                                                                                               
# 
_pdbx_chem_comp_identifier.comp_id           A1IRE 
_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        "6-chloranyl-2-ethyl-~{N}-[[4-[2-(trifluoromethylsulfonyl)-2-azaspiro[3.3]heptan-6-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-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 
A1IRE "Create component" 2024-10-04 PDBE 
A1IRE "Initial release"  2025-04-09 RCSB 
# 
