data_A1IHS
# 
_chem_comp.id                                    A1IHS 
_chem_comp.name                                  "1-(phenylmethyl)-9-quinoxalin-2-yl-1,9-diazaspiro[5.5]undecan-2-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H26 N4 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-07-09 
_chem_comp.pdbx_modified_date                    2025-02-21 
_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                        386.489 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IHS 
_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        9G14 
_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 
A1IHS C1  C1  C 0 1 Y N N N N N 181.144 26.576 27.108 6.128  0.041  -1.978 C1  A1IHS 1  
A1IHS C2  C2  C 0 1 Y N N N N N 180.234 26.655 28.171 6.749  -0.793 -1.051 C2  A1IHS 2  
A1IHS C3  C3  C 0 1 Y N N N N N 179.793 25.492 28.814 6.129  -1.133 0.111  C3  A1IHS 3  
A1IHS C12 C4  C 0 1 N N N N N N 181.474 19.372 27.794 0.165  -0.232 1.347  C12 A1IHS 4  
A1IHS C13 C5  C 0 1 N N N N N N 182.852 18.992 28.435 -1.214 0.301  1.701  C13 A1IHS 5  
A1IHS C14 C6  C 0 1 N N N N N N 184.130 19.109 27.510 -1.742 1.361  0.743  C14 A1IHS 6  
A1IHS C15 C7  C 0 1 N N N N N N 183.993 20.336 26.529 -0.660 2.393  0.419  C15 A1IHS 7  
A1IHS C16 C8  C 0 1 N N N N N N 182.579 20.520 25.904 0.639  1.712  -0.007 C16 A1IHS 8  
A1IHS C18 C9  C 0 1 N N N N N N 186.277 18.139 28.414 -3.358 1.383  -1.106 C18 A1IHS 9  
A1IHS C19 C10 C 0 1 N N N N N N 186.040 16.784 27.765 -4.179 2.498  -0.525 C19 A1IHS 10 
A1IHS C20 C11 C 0 1 N N N N N N 184.569 16.541 27.336 -3.405 3.204  0.590  C20 A1IHS 11 
A1IHS C21 C12 C 0 1 N N N N N N 184.082 17.815 26.615 -2.846 2.123  1.517  C21 A1IHS 12 
A1IHS C23 C13 C 0 1 N N N N N N 185.789 20.441 29.033 -1.818 -0.427 -1.062 C23 A1IHS 13 
A1IHS C24 C14 C 0 1 Y N N N N N 186.834 21.374 28.389 -2.657 -1.588 -0.594 C24 A1IHS 14 
A1IHS C25 C15 C 0 1 Y N N N N N 187.338 22.475 29.104 -3.844 -1.887 -1.238 C25 A1IHS 15 
A1IHS C26 C16 C 0 1 Y N N N N N 188.270 23.336 28.517 -4.614 -2.951 -0.808 C26 A1IHS 16 
A1IHS C27 C17 C 0 1 Y N N N N N 188.751 23.079 27.226 -4.198 -3.717 0.265  C27 A1IHS 17 
A1IHS C28 C18 C 0 1 Y N N N N N 188.277 21.966 26.511 -3.011 -3.418 0.909  C28 A1IHS 18 
A1IHS C29 C19 C 0 1 Y N N N N N 187.318 21.125 27.095 -2.238 -2.357 0.475  C29 A1IHS 19 
A1IHS C4  C20 C 0 1 Y N N N N N 180.275 24.248 28.401 4.843  -0.636 0.386  C4  A1IHS 20 
A1IHS C5  C21 C 0 1 Y N N N N N 181.185 24.169 27.346 4.211  0.213  -0.556 C5  A1IHS 21 
A1IHS C6  C22 C 0 1 Y N N N N N 181.608 25.323 26.681 4.885  0.545  -1.744 C6  A1IHS 22 
A1IHS N7  N1  N 0 1 Y N N N N N 179.848 23.106 28.991 4.210  -0.954 1.522  N7  A1IHS 23 
A1IHS C8  C23 C 0 1 Y N N N N N 180.318 21.901 28.607 3.011  -0.478 1.756  C8  A1IHS 24 
A1IHS C9  C24 C 0 1 Y N N N N N 181.202 21.809 27.518 2.380  0.364  0.824  C9  A1IHS 25 
A1IHS N10 N2  N 0 1 Y N N N N N 181.620 22.964 26.944 2.987  0.690  -0.302 N10 A1IHS 26 
A1IHS N11 N3  N 0 1 N N N N N N 181.700 20.621 27.063 1.111  0.857  1.089  N11 A1IHS 27 
A1IHS N17 N4  N 0 1 N N N N N N 185.428 19.212 28.281 -2.324 0.811  -0.469 N17 A1IHS 28 
A1IHS O22 O1  O 0 1 N N N N N N 187.311 18.183 29.067 -3.655 0.957  -2.202 O22 A1IHS 29 
A1IHS H1  H1  H 0 1 N N N N N N 181.487 27.476 26.620 6.641  0.296  -2.894 H1  A1IHS 30 
A1IHS H2  H2  H 0 1 N N N N N N 179.871 27.619 28.496 7.738  -1.176 -1.259 H2  A1IHS 31 
A1IHS H3  H3  H 0 1 N N N N N N 179.083 25.557 29.626 6.622  -1.781 0.820  H3  A1IHS 32 
A1IHS H4  H4  H 0 1 N N N N N N 180.716 19.519 28.577 0.544  -0.814 2.204  H4  A1IHS 33 
A1IHS H5  H5  H 0 1 N N N N N N 181.141 18.581 27.106 0.132  -0.905 0.496  H5  A1IHS 34 
A1IHS H6  H6  H 0 1 N N N N N N 182.783 17.948 28.776 -1.925 -0.534 1.749  H6  A1IHS 35 
A1IHS H7  H7  H 0 1 N N N N N N 183.008 19.651 29.302 -1.173 0.734  2.714  H7  A1IHS 36 
A1IHS H8  H8  H 0 1 N N N N N N 184.714 20.201 25.709 -1.006 3.036  -0.395 H8  A1IHS 37 
A1IHS H9  H9  H 0 1 N N N N N N 184.241 21.250 27.088 -0.474 3.011  1.300  H9  A1IHS 38 
A1IHS H10 H10 H 0 1 N N N N N N 182.535 21.436 25.297 0.479  1.116  -0.901 H10 A1IHS 39 
A1IHS H11 H11 H 0 1 N N N N N N 182.309 19.654 25.281 1.394  2.474  -0.215 H11 A1IHS 40 
A1IHS H12 H12 H 0 1 N N N N N N 186.325 16.001 28.483 -4.418 3.217  -1.309 H12 A1IHS 41 
A1IHS H13 H13 H 0 1 N N N N N N 186.678 16.712 26.872 -5.105 2.090  -0.118 H13 A1IHS 42 
A1IHS H14 H14 H 0 1 N N N N N N 183.946 16.349 28.222 -2.600 3.800  0.167  H14 A1IHS 43 
A1IHS H15 H15 H 0 1 N N N N N N 184.514 15.679 26.655 -4.083 3.853  1.149  H15 A1IHS 44 
A1IHS H16 H16 H 0 1 N N N N N N 184.719 17.979 25.733 -3.628 1.421  1.794  H16 A1IHS 45 
A1IHS H17 H17 H 0 1 N N N N N N 183.043 17.655 26.292 -2.406 2.575  2.402  H17 A1IHS 46 
A1IHS H18 H18 H 0 1 N N N N N N 184.868 21.024 29.177 -0.783 -0.580 -0.756 H18 A1IHS 47 
A1IHS H19 H19 H 0 1 N N N N N N 186.182 20.128 30.012 -1.869 -0.357 -2.149 H19 A1IHS 48 
A1IHS H20 H20 H 0 1 N N N N N N 187.003 22.657 30.114 -4.169 -1.289 -2.076 H20 A1IHS 49 
A1IHS H21 H21 H 0 1 N N N N N N 188.620 24.201 29.060 -5.541 -3.185 -1.311 H21 A1IHS 50 
A1IHS H22 H22 H 0 1 N N N N N N 189.485 23.735 26.781 -4.799 -4.548 0.601  H22 A1IHS 51 
A1IHS H23 H23 H 0 1 N N N N N N 188.649 21.759 25.518 -2.684 -4.019 1.744  H23 A1IHS 52 
A1IHS H24 H24 H 0 1 N N N N N N 186.947 20.275 26.542 -1.311 -2.124 0.978  H24 A1IHS 53 
A1IHS H25 H25 H 0 1 N N N N N N 182.287 25.251 25.844 4.416  1.191  -2.471 H25 A1IHS 54 
A1IHS H26 H26 H 0 1 N N N N N N 180.016 21.009 29.135 2.503  -0.737 2.674  H26 A1IHS 55 
# 
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 
A1IHS C16 C15 SING N N 1  
A1IHS C16 N11 SING N N 2  
A1IHS C28 C29 DOUB Y N 3  
A1IHS C28 C27 SING Y N 4  
A1IHS C15 C14 SING N N 5  
A1IHS C21 C20 SING N N 6  
A1IHS C21 C14 SING N N 7  
A1IHS C6  C1  DOUB Y N 8  
A1IHS C6  C5  SING Y N 9  
A1IHS N10 C5  DOUB Y N 10 
A1IHS N10 C9  SING Y N 11 
A1IHS N11 C9  SING N N 12 
A1IHS N11 C12 SING N N 13 
A1IHS C29 C24 SING Y N 14 
A1IHS C1  C2  SING Y N 15 
A1IHS C27 C26 DOUB Y N 16 
A1IHS C20 C19 SING N N 17 
A1IHS C5  C4  SING Y N 18 
A1IHS C14 N17 SING N N 19 
A1IHS C14 C13 SING N N 20 
A1IHS C9  C8  DOUB Y N 21 
A1IHS C19 C18 SING N N 22 
A1IHS C12 C13 SING N N 23 
A1IHS C2  C3  DOUB Y N 24 
A1IHS N17 C18 SING N N 25 
A1IHS N17 C23 SING N N 26 
A1IHS C24 C23 SING N N 27 
A1IHS C24 C25 DOUB Y N 28 
A1IHS C4  C3  SING Y N 29 
A1IHS C4  N7  DOUB Y N 30 
A1IHS C18 O22 DOUB N N 31 
A1IHS C26 C25 SING Y N 32 
A1IHS C8  N7  SING Y N 33 
A1IHS C1  H1  SING N N 34 
A1IHS C2  H2  SING N N 35 
A1IHS C3  H3  SING N N 36 
A1IHS C12 H4  SING N N 37 
A1IHS C12 H5  SING N N 38 
A1IHS C13 H6  SING N N 39 
A1IHS C13 H7  SING N N 40 
A1IHS C15 H8  SING N N 41 
A1IHS C15 H9  SING N N 42 
A1IHS C16 H10 SING N N 43 
A1IHS C16 H11 SING N N 44 
A1IHS C19 H12 SING N N 45 
A1IHS C19 H13 SING N N 46 
A1IHS C20 H14 SING N N 47 
A1IHS C20 H15 SING N N 48 
A1IHS C21 H16 SING N N 49 
A1IHS C21 H17 SING N N 50 
A1IHS C23 H18 SING N N 51 
A1IHS C23 H19 SING N N 52 
A1IHS C25 H20 SING N N 53 
A1IHS C26 H21 SING N N 54 
A1IHS C27 H22 SING N N 55 
A1IHS C28 H23 SING N N 56 
A1IHS C29 H24 SING N N 57 
A1IHS C6  H25 SING N N 58 
A1IHS C8  H26 SING N N 59 
# 
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 
A1IHS InChI            InChI                1.06  "InChI=1S/C24H26N4O/c29-23-11-6-12-24(28(23)18-19-7-2-1-3-8-19)13-15-27(16-14-24)22-17-25-20-9-4-5-10-21(20)26-22/h1-5,7-10,17H,6,11-16,18H2" 
A1IHS InChIKey         InChI                1.06  OYVQUEIDYQCADD-UHFFFAOYSA-N                                                                                                                   
A1IHS SMILES_CANONICAL CACTVS               3.385 "O=C1CCCC2(CCN(CC2)c3cnc4ccccc4n3)N1Cc5ccccc5"                                                                                                
A1IHS SMILES           CACTVS               3.385 "O=C1CCCC2(CCN(CC2)c3cnc4ccccc4n3)N1Cc5ccccc5"                                                                                                
A1IHS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)CN2C(=O)CCCC23CCN(CC3)c4cnc5ccccc5n4"                                                                                              
A1IHS SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)CN2C(=O)CCCC23CCN(CC3)c4cnc5ccccc5n4"                                                                                              
# 
_pdbx_chem_comp_identifier.comp_id           A1IHS 
_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        "1-(phenylmethyl)-9-quinoxalin-2-yl-1,9-diazaspiro[5.5]undecan-2-one" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IHS "Create component" 2024-07-09 PDBE 
A1IHS "Initial release"  2025-02-26 RCSB 
# 
