data_A1IRI
# 
_chem_comp.id                                    A1IRI 
_chem_comp.name                                  "4-(aminomethyl)-1-[5-(2-methoxy-6-propan-2-yl-pyridin-3-yl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidin-4-ol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H26 N6 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-10-09 
_chem_comp.pdbx_modified_date                    2025-10-10 
_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                        402.514 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IRI 
_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        9H0A 
_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 
A1IRI C10  C1  C 0 1 Y N N N N N -21.025 -17.087 -23.934 -2.080 -0.895 0.235  C10  A1IRI 1  
A1IRI C13  C2  C 0 1 Y N N N N N -18.630 -19.646 -25.435 -2.155 2.849  -0.250 C13  A1IRI 2  
A1IRI C15  C3  C 0 1 Y N N N N N -19.344 -18.950 -27.449 -0.002 2.885  -0.067 C15  A1IRI 3  
A1IRI C17  C4  C 0 1 Y N N N N N -20.916 -16.936 -28.245 1.896  1.154  0.323  C17  A1IRI 4  
A1IRI C20  C5  C 0 1 N N N N N N -23.061 -14.771 -30.781 5.289  0.408  -0.468 C20  A1IRI 5  
A1IRI C21  C6  C 0 1 N N N N N N -23.230 -13.488 -29.935 5.344  -1.092 -0.170 C21  A1IRI 6  
A1IRI C26  C7  C 0 1 N N N N N N -21.763 -14.490 -28.191 3.004  -1.032 0.704  C26  A1IRI 7  
A1IRI C01  C8  C 0 1 N N N N N N -17.398 -19.083 -21.454 -5.987 1.777  -0.460 C01  A1IRI 8  
A1IRI C03  C9  C 0 1 Y N N N N N -19.236 -18.060 -22.686 -4.016 0.497  -0.118 C03  A1IRI 9  
A1IRI C05  C10 C 0 1 Y N N N N N -20.772 -16.749 -21.528 -4.298 -1.778 0.142  C05  A1IRI 10 
A1IRI C06  C11 C 0 1 N N N N N N -21.332 -16.153 -20.167 -5.234 -2.958 0.208  C06  A1IRI 11 
A1IRI C07  C12 C 0 1 N N N N N N -20.304 -15.436 -19.258 -5.330 -3.611 -1.172 C07  A1IRI 12 
A1IRI C08  C13 C 0 1 N N N N N N -21.967 -17.288 -19.322 -4.700 -3.976 1.218  C08  A1IRI 13 
A1IRI C09  C14 C 0 1 Y N N N N N -21.513 -16.510 -22.727 -2.940 -1.980 0.296  C09  A1IRI 14 
A1IRI C11  C15 C 0 1 Y N N N N N -19.833 -17.896 -23.951 -2.626 0.374  0.023  C11  A1IRI 15 
A1IRI C12  C16 C 0 1 Y N N N N N -19.439 -18.479 -25.176 -1.754 1.565  -0.050 C12  A1IRI 16 
A1IRI C19  C17 C 0 1 N N N N N N -21.775 -15.570 -30.376 4.366  1.093  0.545  C19  A1IRI 17 
A1IRI C23  C18 C 0 1 N N N N N N -22.272 -12.324 -30.340 6.292  -1.773 -1.158 C23  A1IRI 18 
A1IRI C25  C19 C 0 1 N N N N N N -23.114 -13.780 -28.455 3.943  -1.693 -0.310 C25  A1IRI 19 
A1IRI N04  N1  N 0 1 Y N N N N N -19.663 -17.526 -21.532 -4.792 -0.569 -0.052 N04  A1IRI 20 
A1IRI N14  N2  N 0 1 Y N N N N N -18.566 -19.906 -26.852 -1.070 3.628  -0.256 N14  A1IRI 21 
A1IRI N18  N3  N 0 1 N N N N N N -21.746 -15.867 -28.872 3.057  0.425  0.519  N18  A1IRI 22 
A1IRI N24  N4  N 0 1 N N N N N N -20.860 -12.676 -30.536 6.253  -3.227 -0.951 N24  A1IRI 23 
A1IRI N27  N5  N 0 1 Y N N N N N -20.740 -17.002 -26.890 0.685  0.697  0.281  N27  A1IRI 24 
A1IRI N28  N6  N 0 1 Y N N N N N -19.893 -18.101 -26.482 -0.365 1.584  0.074  N28  A1IRI 25 
A1IRI O02  O1  O 0 1 N N N N N N -18.049 -18.863 -22.713 -4.566 1.720  -0.324 O02  A1IRI 26 
A1IRI O22  O2  O 0 1 N N N N N N -24.656 -13.106 -30.239 5.818  -1.295 1.162  O22  A1IRI 27 
A1IRI S16  S1  S 0 1 Y N N N N N -19.933 -18.351 -28.995 1.761  2.905  0.083  S16  A1IRI 28 
A1IRI H101 H1  H 0 0 N N N N N N -21.560 -16.914 -24.856 -1.014 -1.026 0.353  H101 A1IRI 29 
A1IRI H131 H2  H 0 0 N N N N N N -18.142 -20.240 -24.676 -3.174 3.180  -0.386 H131 A1IRI 30 
A1IRI H202 H3  H 0 0 N N N N N N -22.987 -14.491 -31.842 6.291  0.831  -0.391 H202 A1IRI 31 
A1IRI H201 H4  H 0 0 N N N N N N -23.941 -15.414 -30.633 4.904  0.566  -1.476 H201 A1IRI 32 
A1IRI H261 H5  H 0 0 N N N N N N -20.945 -13.875 -28.594 1.986  -1.384 0.543  H261 A1IRI 33 
A1IRI H262 H6  H 0 0 N N N N N N -21.626 -14.619 -27.107 3.323  -1.286 1.715  H262 A1IRI 34 
A1IRI H012 H7  H 0 0 N N N N N N -16.506 -19.709 -21.606 -6.296 1.170  -1.311 H012 A1IRI 35 
A1IRI H013 H8  H 0 0 N N N N N N -17.098 -18.117 -21.023 -6.455 1.395  0.447  H013 A1IRI 36 
A1IRI H011 H9  H 0 0 N N N N N N -18.090 -19.592 -20.767 -6.296 2.810  -0.620 H011 A1IRI 37 
A1IRI H061 H10 H 0 0 N N N N N N -22.124 -15.433 -20.420 -6.222 -2.621 0.520  H061 A1IRI 38 
A1IRI H073 H11 H 0 0 N N N N N N -19.826 -14.619 -19.818 -6.006 -4.464 -1.124 H073 A1IRI 39 
A1IRI H071 H12 H 0 0 N N N N N N -20.818 -15.025 -18.377 -5.710 -2.886 -1.891 H071 A1IRI 40 
A1IRI H072 H13 H 0 0 N N N N N N -19.538 -16.155 -18.933 -4.341 -3.948 -1.484 H072 A1IRI 41 
A1IRI H082 H14 H 0 0 N N N N N N -22.708 -17.828 -19.930 -4.631 -3.510 2.201  H082 A1IRI 42 
A1IRI H083 H15 H 0 0 N N N N N N -21.182 -17.986 -18.996 -5.377 -4.829 1.266  H083 A1IRI 43 
A1IRI H081 H16 H 0 0 N N N N N N -22.462 -16.855 -18.440 -3.711 -4.313 0.906  H081 A1IRI 44 
A1IRI H091 H17 H 0 0 N N N N N N -22.412 -15.912 -22.718 -2.552 -2.974 0.462  H091 A1IRI 45 
A1IRI H192 H18 H 0 0 N N N N N N -20.888 -14.976 -30.640 4.796  1.015  1.543  H192 A1IRI 46 
A1IRI H191 H19 H 0 0 N N N N N N -21.757 -16.521 -30.928 4.245  2.143  0.278  H191 A1IRI 47 
A1IRI H232 H20 H 0 0 N N N N N N -22.320 -11.561 -29.549 5.981  -1.544 -2.178 H232 A1IRI 48 
A1IRI H231 H21 H 0 0 N N N N N N -22.644 -11.898 -31.283 7.307  -1.410 -0.997 H231 A1IRI 49 
A1IRI H252 H22 H 0 0 N N N N N N -23.154 -12.838 -27.888 3.571  -1.516 -1.319 H252 A1IRI 50 
A1IRI H251 H23 H 0 0 N N N N N N -23.942 -14.432 -28.141 3.987  -2.765 -0.121 H251 A1IRI 51 
A1IRI H1   H24 H 0 1 N N N N N N -20.344 -11.858 -30.791 5.311  -3.579 -1.031 H1   A1IRI 52 
A1IRI H241 H25 H 0 0 N N N N N N -20.489 -13.052 -29.687 6.872  -3.701 -1.592 H241 A1IRI 53 
A1IRI H221 H27 H 0 0 N N N N N N -24.880 -12.314 -29.765 5.878  -2.225 1.421  H221 A1IRI 54 
# 
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 
A1IRI O02 C01  SING N N 1  
A1IRI C03 O02  SING N N 2  
A1IRI N04 C03  DOUB Y N 3  
A1IRI C05 N04  SING Y N 4  
A1IRI C07 C06  SING N N 5  
A1IRI C08 C06  SING N N 6  
A1IRI C06 C05  SING N N 7  
A1IRI C09 C05  DOUB Y N 8  
A1IRI C10 C09  SING Y N 9  
A1IRI C11 C10  DOUB Y N 10 
A1IRI C12 C11  SING N N 11 
A1IRI C13 C12  DOUB Y N 12 
A1IRI N14 C13  SING Y N 13 
A1IRI C15 N14  DOUB Y N 14 
A1IRI S16 C15  SING Y N 15 
A1IRI C17 S16  SING Y N 16 
A1IRI C19 N18  SING N N 17 
A1IRI C20 C19  SING N N 18 
A1IRI C21 C20  SING N N 19 
A1IRI O22 C21  SING N N 20 
A1IRI N24 C23  SING N N 21 
A1IRI C23 C21  SING N N 22 
A1IRI C25 C21  SING N N 23 
A1IRI C26 C25  SING N N 24 
A1IRI N18 C17  SING N N 25 
A1IRI N27 C17  DOUB Y N 26 
A1IRI N28 N27  SING Y N 27 
A1IRI C03 C11  SING Y N 28 
A1IRI C12 N28  SING Y N 29 
A1IRI C15 N28  SING Y N 30 
A1IRI N18 C26  SING N N 31 
A1IRI C10 H101 SING N N 32 
A1IRI C13 H131 SING N N 33 
A1IRI C20 H202 SING N N 34 
A1IRI C20 H201 SING N N 35 
A1IRI C26 H261 SING N N 36 
A1IRI C26 H262 SING N N 37 
A1IRI C01 H012 SING N N 38 
A1IRI C01 H013 SING N N 39 
A1IRI C01 H011 SING N N 40 
A1IRI C06 H061 SING N N 41 
A1IRI C07 H073 SING N N 42 
A1IRI C07 H071 SING N N 43 
A1IRI C07 H072 SING N N 44 
A1IRI C08 H082 SING N N 45 
A1IRI C08 H083 SING N N 46 
A1IRI C08 H081 SING N N 47 
A1IRI C09 H091 SING N N 48 
A1IRI C19 H192 SING N N 49 
A1IRI C19 H191 SING N N 50 
A1IRI C23 H232 SING N N 51 
A1IRI C23 H231 SING N N 52 
A1IRI C25 H252 SING N N 53 
A1IRI C25 H251 SING N N 54 
A1IRI N24 H1   SING N N 55 
A1IRI N24 H241 SING N N 56 
A1IRI O22 H221 SING N N 57 
# 
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 
A1IRI InChI            InChI                1.06  "InChI=1S/C19H26N6O2S/c1-12(2)14-5-4-13(16(22-14)27-3)15-10-21-17-25(15)23-18(28-17)24-8-6-19(26,11-20)7-9-24/h4-5,10,12,26H,6-9,11,20H2,1-3H3" 
A1IRI InChIKey         InChI                1.06  JYHSRMKXBAPFST-UHFFFAOYSA-N                                                                                                                     
A1IRI SMILES_CANONICAL CACTVS               3.385 "COc1nc(ccc1c2cnc3sc(nn23)N4CCC(O)(CN)CC4)C(C)C"                                                                                                
A1IRI SMILES           CACTVS               3.385 "COc1nc(ccc1c2cnc3sc(nn23)N4CCC(O)(CN)CC4)C(C)C"                                                                                                
A1IRI SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)c1ccc(c(n1)OC)c2cnc3n2nc(s3)N4CCC(CC4)(CN)O"                                                                                              
A1IRI SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)c1ccc(c(n1)OC)c2cnc3n2nc(s3)N4CCC(CC4)(CN)O"                                                                                              
# 
_pdbx_chem_comp_identifier.comp_id           A1IRI 
_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        "4-(aminomethyl)-1-[5-(2-methoxy-6-propan-2-yl-pyridin-3-yl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidin-4-ol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IRI "Create component" 2024-10-09 PDBE 
A1IRI "Initial release"  2025-10-15 RCSB 
# 
