data_A1CAW
# 
_chem_comp.id                                    A1CAW 
_chem_comp.name                                  "(1P)-1-[(4S)-8H-spiro[furo[2,3-c]imidazo[1,2-a]pyridine-7,4'-piperidin]-3-yl]pyrimidine-2,4(1H,3H)-dione" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H17 N5 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-04-28 
_chem_comp.pdbx_modified_date                    2025-05-23 
_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                        339.349 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CAW 
_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        9ODS 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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 
A1CAW O1  O1  O 0 1 N N N N N N -1.595 22.198 41.187 -3.234 -0.213 2.009  O1  A1CAW 1  
A1CAW C1  C1  C 0 1 N N N N N N -0.386 22.347 41.082 -3.751 0.071  0.946  C1  A1CAW 2  
A1CAW N1  N1  N 0 1 N N N N N N 0.155  23.579 40.791 -4.927 0.725  0.935  N1  A1CAW 3  
A1CAW N2  N2  N 0 1 N N N N N N 0.463  21.302 41.295 -3.137 -0.268 -0.202 N2  A1CAW 4  
A1CAW C2  C2  C 0 1 Y N N N N N -0.011 20.039 41.572 -1.912 -0.942 -0.160 C2  A1CAW 5  
A1CAW C3  C3  C 0 1 Y N N N N N 0.413  19.082 42.496 -1.731 -2.289 -0.153 C3  A1CAW 6  
A1CAW N3  N3  N 0 1 Y N N N N N -0.254 17.874 42.393 -0.421 -2.540 -0.109 N3  A1CAW 7  
A1CAW C4  C4  C 0 1 Y N N N N N -1.042 18.029 41.293 0.243  -1.394 -0.088 C4  A1CAW 8  
A1CAW N4  N4  N 0 1 Y N N N N N -0.883 19.299 40.757 -0.667 -0.370 -0.124 N4  A1CAW 9  
A1CAW C5  C5  C 0 1 Y N N N N N -1.578 19.707 39.634 -0.252 0.934  -0.110 C5  A1CAW 10 
A1CAW C6  C6  C 0 1 Y N N N N N -2.441 18.875 39.009 1.064  1.230  -0.060 C6  A1CAW 11 
A1CAW C7  C7  C 0 1 Y N N N N N -2.641 17.535 39.530 2.020  0.206  -0.021 C7  A1CAW 12 
A1CAW C8  C8  C 0 1 Y N N N N N -1.963 17.122 40.623 1.631  -1.104 -0.045 C8  A1CAW 13 
A1CAW O2  O2  O 0 1 N N N N N N -2.223 15.864 41.026 2.700  -1.948 -0.018 O2  A1CAW 14 
A1CAW C9  C9  C 0 1 N N N N N N -3.275 15.345 40.159 3.855  -1.232 0.457  C9  A1CAW 15 
A1CAW C10 C10 C 0 1 N N N N N N -3.518 16.392 39.042 3.527  0.220  0.054  C10 A1CAW 16 
A1CAW C11 C11 C 0 1 N N N N N N -4.991 16.800 38.908 4.136  0.549  -1.303 C11 A1CAW 17 
A1CAW C12 C12 C 0 1 N N N N N N -5.833 15.697 38.302 5.663  0.567  -1.185 C12 A1CAW 18 
A1CAW N5  N5  N 0 1 N N N N N N -5.313 15.282 36.994 6.063  1.550  -0.170 N5  A1CAW 19 
A1CAW C13 C13 C 0 1 N N N N N N -3.926 14.814 37.102 5.543  1.190  1.156  C13 A1CAW 20 
A1CAW C14 C14 C 0 1 N N N N N N -3.020 15.881 37.683 4.012  1.193  1.120  C14 A1CAW 21 
A1CAW C15 C15 C 0 1 N N N N N N 1.917  21.379 41.089 -3.700 0.041  -1.410 C15 A1CAW 22 
A1CAW C16 C16 C 0 1 N N N N N N 2.442  22.793 40.920 -4.883 0.693  -1.450 C16 A1CAW 23 
A1CAW C17 C17 C 0 1 N N N N N N 1.453  23.887 40.694 -5.515 1.048  -0.235 C17 A1CAW 24 
A1CAW O3  O3  O 0 1 N N N N N N 1.801  25.029 40.440 -6.580 1.639  -0.246 O3  A1CAW 25 
A1CAW H1  H1  H 0 1 N N N N N N -0.493 24.325 40.635 -5.354 0.965  1.772  H1  A1CAW 26 
A1CAW H2  H2  H 0 1 N N N N N N 1.189  19.267 43.223 -2.515 -3.031 -0.179 H2  A1CAW 27 
A1CAW H3  H3  H 0 1 N N N N N N -1.429 20.705 39.250 -0.981 1.730  -0.140 H3  A1CAW 28 
A1CAW H4  H4  H 0 1 N N N N N N -2.976 19.204 38.131 1.381  2.262  -0.047 H4  A1CAW 29 
A1CAW H5  H5  H 0 1 N N N N N N -4.198 15.193 40.738 3.952  -1.324 1.539  H5  A1CAW 30 
A1CAW H6  H6  H 0 1 N N N N N N -2.959 14.389 39.715 4.759  -1.579 -0.043 H6  A1CAW 31 
A1CAW H7  H7  H 0 1 N N N N N N -5.056 17.690 38.265 3.836  -0.206 -2.029 H7  A1CAW 32 
A1CAW H8  H8  H 0 1 N N N N N N -5.385 17.040 39.907 3.785  1.528  -1.631 H8  A1CAW 33 
A1CAW H9  H9  H 0 1 N N N N N N -6.864 16.061 38.178 6.017  -0.422 -0.893 H9  A1CAW 34 
A1CAW H10 H10 H 0 1 N N N N N N -5.829 14.831 38.980 6.099  0.839  -2.147 H10 A1CAW 35 
A1CAW H11 H11 H 0 1 N N N N N N -5.347 16.060 36.367 5.771  2.480  -0.432 H11 A1CAW 36 
A1CAW H13 H13 H 0 1 N N N N N N -3.898 13.928 37.754 5.898  0.196  1.427  H13 A1CAW 37 
A1CAW H14 H14 H 0 1 N N N N N N -3.562 14.543 36.100 5.891  1.914  1.892  H14 A1CAW 38 
A1CAW H15 H15 H 0 1 N N N N N N -2.013 15.458 37.812 3.656  2.196  0.886  H15 A1CAW 39 
A1CAW H16 H16 H 0 1 N N N N N N -2.975 16.727 36.982 3.625  0.888  2.093  H16 A1CAW 40 
A1CAW H17 H17 H 0 1 N N N N N N 2.554  20.507 41.061 -3.201 -0.234 -2.328 H17 A1CAW 41 
A1CAW H18 H18 H 0 1 N N N N N N 3.501  23.001 40.962 -5.339 0.943  -2.397 H18 A1CAW 42 
# 
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 
A1CAW N5  C13 SING N N 1  
A1CAW N5  C12 SING N N 2  
A1CAW C13 C14 SING N N 3  
A1CAW C14 C10 SING N N 4  
A1CAW C12 C11 SING N N 5  
A1CAW C11 C10 SING N N 6  
A1CAW C6  C7  SING Y N 7  
A1CAW C6  C5  DOUB Y N 8  
A1CAW C10 C7  SING N N 9  
A1CAW C10 C9  SING N N 10 
A1CAW C7  C8  DOUB Y N 11 
A1CAW C5  N4  SING Y N 12 
A1CAW C9  O2  SING N N 13 
A1CAW O3  C17 DOUB N N 14 
A1CAW C8  O2  SING N N 15 
A1CAW C8  C4  SING Y N 16 
A1CAW C17 N1  SING N N 17 
A1CAW C17 C16 SING N N 18 
A1CAW N4  C4  SING Y N 19 
A1CAW N4  C2  SING Y N 20 
A1CAW N1  C1  SING N N 21 
A1CAW C16 C15 DOUB N N 22 
A1CAW C1  O1  DOUB N N 23 
A1CAW C1  N2  SING N N 24 
A1CAW C15 N2  SING N N 25 
A1CAW C4  N3  DOUB Y N 26 
A1CAW N2  C2  SING N N 27 
A1CAW C2  C3  DOUB Y N 28 
A1CAW N3  C3  SING Y N 29 
A1CAW N1  H1  SING N N 30 
A1CAW C3  H2  SING N N 31 
A1CAW C5  H3  SING N N 32 
A1CAW C6  H4  SING N N 33 
A1CAW C9  H5  SING N N 34 
A1CAW C9  H6  SING N N 35 
A1CAW C11 H7  SING N N 36 
A1CAW C11 H8  SING N N 37 
A1CAW C12 H9  SING N N 38 
A1CAW C12 H10 SING N N 39 
A1CAW N5  H11 SING N N 40 
A1CAW C13 H13 SING N N 41 
A1CAW C13 H14 SING N N 42 
A1CAW C14 H15 SING N N 43 
A1CAW C14 H16 SING N N 44 
A1CAW C15 H17 SING N N 45 
A1CAW C16 H18 SING N N 46 
# 
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 
A1CAW SMILES           ACDLabs              14.52   "O=C1C=CN(C(=O)N1)c1cnc2c3OCC4(CCNCC4)c3ccn12"                                                                                             
A1CAW InChI            InChI                1.06    "InChI=1S/C17H17N5O3/c23-12-2-8-22(16(24)20-12)13-9-19-15-14-11(1-7-21(13)15)17(10-25-14)3-5-18-6-4-17/h1-2,7-9,18H,3-6,10H2,(H,20,23,24)" 
A1CAW InChIKey         InChI                1.06    HITBHRNBPVUXHP-UHFFFAOYSA-N                                                                                                                
A1CAW SMILES_CANONICAL CACTVS               3.385   "O=C1NC(=O)N(C=C1)c2cnc3n2ccc4c3OCC45CCNCC5"                                                                                               
A1CAW SMILES           CACTVS               3.385   "O=C1NC(=O)N(C=C1)c2cnc3n2ccc4c3OCC45CCNCC5"                                                                                               
A1CAW SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cn2c(cnc2c3c1C4(CCNCC4)CO3)N5C=CC(=O)NC5=O"                                                                                             
A1CAW SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cn2c(cnc2c3c1C4(CCNCC4)CO3)N5C=CC(=O)NC5=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 
A1CAW "SYSTEMATIC NAME" ACDLabs              14.52   "(1P)-1-[(4S)-8H-spiro[furo[2,3-c]imidazo[1,2-a]pyridine-7,4'-piperidin]-3-yl]pyrimidine-2,4(1H,3H)-dione"             
A1CAW "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "1-spiro[12-oxa-3,6-diazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2,4,7-tetraene-10,4'-piperidine]-5-ylpyrimidine-2,4-dione" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1CAW "Create component" 2025-04-28 RCSB 
A1CAW "Initial release"  2025-05-28 RCSB 
# 
