data_A1ICU
# 
_chem_comp.id                                    A1ICU 
_chem_comp.name                                  "3-[[4-oxidanyl-1-[(1~{R},2~{R})-2-phenylcyclohexyl]carbonyl-piperidin-4-yl]methyl]quinazolin-4-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C27 H31 N3 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-06-04 
_chem_comp.pdbx_modified_date                    2024-11-01 
_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                        445.553 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1ICU 
_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        9FIP 
_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 
A1ICU O3  O1  O 0 1 N N N N N N 84.800 1.882  25.747 3.544  0.481  1.898  O3  A1ICU 1  
A1ICU O1  O2  O 0 1 N N N N N N 77.662 3.489  28.242 -4.486 1.010  1.759  O1  A1ICU 2  
A1ICU O2  O3  O 0 1 N N N N N N 80.988 0.855  29.685 -1.811 0.101  2.139  O2  A1ICU 3  
A1ICU N1  N1  N 0 1 N N N N N N 77.449 0.788  31.301 -3.971 0.065  -2.073 N1  A1ICU 4  
A1ICU C3  C1  C 0 1 Y N N N N N 75.124 0.332  30.791 -6.054 -1.129 -2.200 C3  A1ICU 5  
A1ICU C6  C2  C 0 1 Y N N N N N 76.308 1.027  30.507 -5.113 -0.380 -1.490 C6  A1ICU 6  
A1ICU C2  C3  C 0 1 Y N N N N N 73.969 0.529  30.021 -7.199 -1.559 -1.568 C2  A1ICU 7  
A1ICU C5  C4  C 0 1 Y N N N N N 76.316 1.939  29.439 -5.352 -0.076 -0.131 C5  A1ICU 8  
A1ICU C7  C5  C 0 1 N N N N N N 78.529 1.455  31.006 -3.096 0.761  -1.412 C7  A1ICU 9  
A1ICU C8  C6  C 0 1 N N N N N N 77.578 2.668  29.159 -4.341 0.714  0.587  C8  A1ICU 10 
A1ICU C4  C7  C 0 1 Y N N N N N 75.161 2.145  28.674 -6.517 -0.522 0.489  C4  A1ICU 11 
A1ICU C1  C8  C 0 1 Y N N N N N 73.990 1.436  28.962 -7.430 -1.259 -0.232 C1  A1ICU 12 
A1ICU C15 C9  C 0 1 N N N N N N 83.579 1.794  25.652 2.763  -0.230 1.302  C15 A1ICU 13 
A1ICU N3  N2  N 0 1 N N N N N N 82.814 1.680  26.769 1.438  -0.096 1.509  N3  A1ICU 14 
A1ICU C12 C10 C 0 1 N N N N N N 83.325 1.954  28.120 0.929  0.829  2.531  C12 A1ICU 15 
A1ICU C11 C11 C 0 1 N N N N N N 82.355 2.679  29.030 -0.086 1.774  1.880  C11 A1ICU 16 
A1ICU C13 C12 C 0 1 N N N N N N 81.426 1.184  26.700 0.474  -0.868 0.713  C13 A1ICU 17 
A1ICU C14 C13 C 0 1 N N N N N N 80.419 1.916  27.597 -0.535 0.100  0.086  C14 A1ICU 18 
A1ICU C10 C14 C 0 1 N N N N N N 80.902 2.127  29.037 -1.171 0.949  1.184  C10 A1ICU 19 
A1ICU C9  C15 C 0 1 N N N N N N 79.969 3.042  29.822 -2.205 1.889  0.562  C9  A1ICU 20 
A1ICU N2  N3  N 0 1 N N N N N N 78.636 2.371  29.992 -3.244 1.100  -0.105 N2  A1ICU 21 
A1ICU C16 C16 C 0 1 N N R N N N 83.005 1.827  24.252 3.273  -1.262 0.330  C16 A1ICU 22 
A1ICU C21 C17 C 0 1 N N N N N N 83.764 0.854  23.331 3.341  -2.625 1.022  C21 A1ICU 23 
A1ICU C20 C18 C 0 1 N N N N N N 83.232 0.849  21.906 3.859  -3.673 0.035  C20 A1ICU 24 
A1ICU C19 C19 C 0 1 N N N N N N 83.065 2.235  21.295 5.256  -3.274 -0.446 C19 A1ICU 25 
A1ICU C18 C20 C 0 1 N N N N N N 82.436 3.243  22.246 5.188  -1.912 -1.138 C18 A1ICU 26 
A1ICU C17 C21 C 0 1 N N R N N N 83.071 3.211  23.640 4.669  -0.864 -0.151 C17 A1ICU 27 
A1ICU C22 C22 C 0 1 Y N N N N N 82.446 4.233  24.560 4.602  0.479  -0.833 C22 A1ICU 28 
A1ICU C27 C23 C 0 1 Y N N N N N 83.211 5.280  25.055 3.800  0.649  -1.946 C27 A1ICU 29 
A1ICU C26 C24 C 0 1 Y N N N N N 82.643 6.210  25.899 3.738  1.880  -2.571 C26 A1ICU 30 
A1ICU C25 C25 C 0 1 Y N N N N N 81.306 6.073  26.249 4.478  2.941  -2.084 C25 A1ICU 31 
A1ICU C24 C26 C 0 1 Y N N N N N 80.533 5.022  25.764 5.280  2.771  -0.971 C24 A1ICU 32 
A1ICU C23 C27 C 0 1 Y N N N N N 81.108 4.102  24.915 5.338  1.541  -0.343 C23 A1ICU 33 
A1ICU H16 H1  H 0 1 N N N N N N 81.287 0.974  30.579 -2.512 -0.452 1.767  H16 A1ICU 34 
A1ICU H3  H2  H 0 1 N N N N N N 75.101 -0.366 31.615 -5.885 -1.368 -3.239 H3  A1ICU 35 
A1ICU H2  H3  H 0 1 N N N N N N 73.067 -0.020 30.247 -7.926 -2.138 -2.118 H2  A1ICU 36 
A1ICU H5  H4  H 0 1 N N N N N N 79.408 1.272  31.607 -2.206 1.088  -1.929 H5  A1ICU 37 
A1ICU H4  H5  H 0 1 N N N N N N 75.174 2.854  27.859 -6.702 -0.292 1.528  H4  A1ICU 38 
A1ICU H1  H6  H 0 1 N N N N N N 73.103 1.591  28.365 -8.335 -1.606 0.246  H1  A1ICU 39 
A1ICU H11 H7  H 0 1 N N N N N N 83.583 0.993  28.590 0.444  0.264  3.327  H11 A1ICU 40 
A1ICU H10 H8  H 0 1 N N N N N N 84.231 2.570  28.025 1.756  1.408  2.943  H10 A1ICU 41 
A1ICU H9  H9  H 0 1 N N N N N N 82.745 2.619  30.057 -0.541 2.401  2.646  H9  A1ICU 42 
A1ICU H8  H10 H 0 1 N N N N N N 82.316 3.732  28.713 0.420  2.402  1.147  H8  A1ICU 43 
A1ICU H12 H11 H 0 1 N N N N N N 81.084 1.278  25.659 0.999  -1.408 -0.075 H12 A1ICU 44 
A1ICU H13 H12 H 0 1 N N N N N N 81.430 0.123  26.990 -0.049 -1.575 1.357  H13 A1ICU 45 
A1ICU H15 H13 H 0 1 N N N N N N 80.214 2.901  27.153 -0.024 0.747  -0.626 H15 A1ICU 46 
A1ICU H14 H14 H 0 1 N N N N N N 79.491 1.327  27.627 -1.312 -0.467 -0.428 H14 A1ICU 47 
A1ICU H7  H15 H 0 1 N N N N N N 80.404 3.248  30.811 -2.658 2.499  1.343  H7  A1ICU 48 
A1ICU H6  H16 H 0 1 N N N N N N 79.837 3.987  29.275 -1.717 2.536  -0.167 H6  A1ICU 49 
A1ICU H17 H17 H 0 1 N N N N N N 81.952 1.512  24.296 2.598  -1.322 -0.524 H17 A1ICU 50 
A1ICU H26 H18 H 0 1 N N N N N N 83.673 -0.162 23.743 4.016  -2.565 1.876  H26 A1ICU 51 
A1ICU H25 H19 H 0 1 N N N N N N 84.824 1.147  23.309 2.346  -2.909 1.365  H25 A1ICU 52 
A1ICU H23 H20 H 0 1 N N N N N N 82.251 0.352  21.906 3.908  -4.644 0.528  H23 A1ICU 53 
A1ICU H24 H21 H 0 1 N N N N N N 83.932 0.278  21.279 3.184  -3.733 -0.819 H24 A1ICU 54 
A1ICU H22 H22 H 0 1 N N N N N N 84.057 2.607  20.999 5.931  -3.215 0.408  H22 A1ICU 55 
A1ICU H21 H23 H 0 1 N N N N N N 82.425 2.149  20.405 5.625  -4.021 -1.149 H21 A1ICU 56 
A1ICU H20 H24 H 0 1 N N N N N N 82.561 4.251  21.824 6.183  -1.628 -1.480 H20 A1ICU 57 
A1ICU H19 H25 H 0 1 N N N N N N 81.364 3.016  22.342 4.513  -1.972 -1.992 H19 A1ICU 58 
A1ICU H18 H26 H 0 1 N N N N N N 84.133 3.473  23.523 5.344  -0.804 0.703  H18 A1ICU 59 
A1ICU H31 H27 H 0 1 N N N N N N 84.252 5.366  24.779 3.221  -0.180 -2.326 H31 A1ICU 60 
A1ICU H30 H28 H 0 1 N N N N N N 83.229 7.033  26.282 3.112  2.013  -3.441 H30 A1ICU 61 
A1ICU H29 H29 H 0 1 N N N N N N 80.856 6.798  26.912 4.430  3.903  -2.573 H29 A1ICU 62 
A1ICU H28 H30 H 0 1 N N N N N N 79.496 4.929  26.050 5.859  3.599  -0.590 H28 A1ICU 63 
A1ICU H27 H31 H 0 1 N N N N N N 80.522 3.282  24.527 5.962  1.409  0.529  H27 A1ICU 64 
# 
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 
A1ICU C19 C20 SING N N 1  
A1ICU C19 C18 SING N N 2  
A1ICU C20 C21 SING N N 3  
A1ICU C18 C17 SING N N 4  
A1ICU C21 C16 SING N N 5  
A1ICU C17 C16 SING N N 6  
A1ICU C17 C22 SING N N 7  
A1ICU C16 C15 SING N N 8  
A1ICU C22 C23 DOUB Y N 9  
A1ICU C22 C27 SING Y N 10 
A1ICU C23 C24 SING Y N 11 
A1ICU C27 C26 DOUB Y N 12 
A1ICU C15 O3  DOUB N N 13 
A1ICU C15 N3  SING N N 14 
A1ICU C24 C25 DOUB Y N 15 
A1ICU C26 C25 SING Y N 16 
A1ICU C13 N3  SING N N 17 
A1ICU C13 C14 SING N N 18 
A1ICU N3  C12 SING N N 19 
A1ICU C14 C10 SING N N 20 
A1ICU C12 C11 SING N N 21 
A1ICU O1  C8  DOUB N N 22 
A1ICU C4  C1  DOUB Y N 23 
A1ICU C4  C5  SING Y N 24 
A1ICU C1  C2  SING Y N 25 
A1ICU C11 C10 SING N N 26 
A1ICU C10 O2  SING N N 27 
A1ICU C10 C9  SING N N 28 
A1ICU C8  C5  SING N N 29 
A1ICU C8  N2  SING N N 30 
A1ICU C5  C6  DOUB Y N 31 
A1ICU C9  N2  SING N N 32 
A1ICU N2  C7  SING N N 33 
A1ICU C2  C3  DOUB Y N 34 
A1ICU C6  C3  SING Y N 35 
A1ICU C6  N1  SING N N 36 
A1ICU C7  N1  DOUB N N 37 
A1ICU O2  H16 SING N N 38 
A1ICU C3  H3  SING N N 39 
A1ICU C2  H2  SING N N 40 
A1ICU C7  H5  SING N N 41 
A1ICU C4  H4  SING N N 42 
A1ICU C1  H1  SING N N 43 
A1ICU C12 H11 SING N N 44 
A1ICU C12 H10 SING N N 45 
A1ICU C11 H9  SING N N 46 
A1ICU C11 H8  SING N N 47 
A1ICU C13 H12 SING N N 48 
A1ICU C13 H13 SING N N 49 
A1ICU C14 H15 SING N N 50 
A1ICU C14 H14 SING N N 51 
A1ICU C9  H7  SING N N 52 
A1ICU C9  H6  SING N N 53 
A1ICU C16 H17 SING N N 54 
A1ICU C21 H26 SING N N 55 
A1ICU C21 H25 SING N N 56 
A1ICU C20 H23 SING N N 57 
A1ICU C20 H24 SING N N 58 
A1ICU C19 H22 SING N N 59 
A1ICU C19 H21 SING N N 60 
A1ICU C18 H20 SING N N 61 
A1ICU C18 H19 SING N N 62 
A1ICU C17 H18 SING N N 63 
A1ICU C27 H31 SING N N 64 
A1ICU C26 H30 SING N N 65 
A1ICU C25 H29 SING N N 66 
A1ICU C24 H28 SING N N 67 
A1ICU C23 H27 SING N N 68 
# 
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 
A1ICU InChI            InChI                1.06  "InChI=1S/C27H31N3O3/c31-25(22-11-5-4-10-21(22)20-8-2-1-3-9-20)29-16-14-27(33,15-17-29)18-30-19-28-24-13-7-6-12-23(24)26(30)32/h1-3,6-9,12-13,19,21-22,33H,4-5,10-11,14-18H2/t21-,22+/m0/s1" 
A1ICU InChIKey         InChI                1.06  FPRPKRNRTCFBRF-FCHUYYIVSA-N                                                                                                                                                                  
A1ICU SMILES_CANONICAL CACTVS               3.385 "OC1(CCN(CC1)C(=O)[C@@H]2CCCC[C@H]2c3ccccc3)CN4C=Nc5ccccc5C4=O"                                                                                                                              
A1ICU SMILES           CACTVS               3.385 "OC1(CCN(CC1)C(=O)[CH]2CCCC[CH]2c3ccccc3)CN4C=Nc5ccccc5C4=O"                                                                                                                                 
A1ICU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)[C@@H]2CCCC[C@H]2C(=O)N3CCC(CC3)(CN4C=Nc5ccccc5C4=O)O"                                                                                                                            
A1ICU SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)C2CCCCC2C(=O)N3CCC(CC3)(CN4C=Nc5ccccc5C4=O)O"                                                                                                                                     
# 
_pdbx_chem_comp_identifier.comp_id           A1ICU 
_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        "3-[[4-oxidanyl-1-[(1~{R},2~{R})-2-phenylcyclohexyl]carbonyl-piperidin-4-yl]methyl]quinazolin-4-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 
A1ICU "Create component" 2024-06-04 PDBE 
A1ICU "Initial release"  2024-11-06 RCSB 
# 
