data_A1CBZ
# 
_chem_comp.id                                    A1CBZ 
_chem_comp.name                                  "(6R,13R,14S)-1-(difluoromethoxy)-11-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-7H-6,14-methanopyrido[3',2':4,5]imidazo[1,2-b][2,5]benzodiazocin-5(14H)-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H20 F2 N6 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-05-09 
_chem_comp.pdbx_modified_date                    2025-07-18 
_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                        478.451 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CBZ 
_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        9OJY 
_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 
A1CBZ C5  C1  C 0 1 Y N N N N N -22.495 -22.870 -17.122 -5.014 -0.148 -0.120 C5  A1CBZ 1  
A1CBZ C7  C2  C 0 1 Y N N N N N -22.724 -24.260 -18.905 -2.756 -0.021 -0.523 C7  A1CBZ 2  
A1CBZ C8  C3  C 0 1 Y N N N N N -22.151 -25.311 -18.203 -2.585 -1.250 0.122  C8  A1CBZ 3  
A1CBZ C13 C4  C 0 1 Y N N N N N -22.518 -28.440 -20.289 0.094  -3.707 1.042  C13 A1CBZ 4  
A1CBZ C17 C5  C 0 1 N N N N N N -19.445 -31.982 -18.737 4.644  -2.178 -0.292 C17 A1CBZ 5  
A1CBZ C20 C6  C 0 1 N N S N N N -18.902 -29.523 -17.130 2.586  -0.151 -1.311 C20 A1CBZ 6  
A1CBZ C21 C7  C 0 1 Y N N N N N -19.639 -29.712 -15.812 2.830  0.999  -0.357 C21 A1CBZ 7  
A1CBZ C22 C8  C 0 1 Y N N N N N -19.904 -28.659 -14.920 1.775  1.830  -0.013 C22 A1CBZ 8  
A1CBZ C24 C9  C 0 1 N N N N N N -18.375 -26.910 -14.724 -0.513 2.471  -0.097 C24 A1CBZ 9  
A1CBZ C28 C10 C 0 1 Y N N N N N -20.960 -30.182 -13.398 3.253  3.198  1.305  C28 A1CBZ 10 
A1CBZ C1  C11 C 0 1 N N N N N N -21.257 -20.866 -16.186 -6.265 1.806  -0.995 C1  A1CBZ 11 
A1CBZ C2  C12 C 0 1 N N N N N N -22.617 -21.461 -16.528 -6.380 0.474  -0.250 C2  A1CBZ 12 
A1CBZ C3  C13 C 0 1 N N N N N N -23.517 -21.471 -15.295 -7.298 -0.469 -1.030 C3  A1CBZ 13 
A1CBZ O4  O1  O 0 1 N N N N N N -23.214 -20.569 -17.493 -6.926 0.702  1.051  O4  A1CBZ 14 
A1CBZ N6  N1  N 0 1 Y N N N N N -22.906 -23.041 -18.385 -3.973 0.486  -0.620 N6  A1CBZ 15 
A1CBZ C9  C14 C 0 1 Y N N N N N -21.784 -25.011 -16.895 -3.717 -1.887 0.637  C9  A1CBZ 16 
A1CBZ N10 N2  N 0 1 Y N N N N N -21.945 -23.802 -16.340 -4.897 -1.308 0.496  N10 A1CBZ 17 
A1CBZ C11 C15 C 0 1 Y N N N N N -21.901 -26.638 -18.815 -1.240 -1.860 0.255  C11 A1CBZ 18 
A1CBZ C12 C16 C 0 1 Y N N N N N -22.719 -27.147 -19.833 -1.129 -3.094 0.892  C12 A1CBZ 19 
A1CBZ C14 C17 C 0 1 Y N N N N N -21.489 -29.189 -19.723 1.189  -3.008 0.516  C14 A1CBZ 20 
A1CBZ N15 N3  N 0 1 Y N N N N N -21.093 -30.516 -19.887 2.507  -3.284 0.493  N15 A1CBZ 21 
A1CBZ C16 C18 C 0 1 Y N N N N N -20.138 -30.685 -19.003 3.132  -2.318 -0.101 C16 A1CBZ 22 
A1CBZ N18 N4  N 0 1 N N R N N N -18.838 -31.925 -17.408 4.736  -0.795 -0.727 N18 A1CBZ 23 
A1CBZ C19 C19 C 0 1 N N N N N N -17.990 -30.739 -17.254 3.967  -0.464 -1.964 C19 A1CBZ 24 
A1CBZ O23 O2  O 0 1 N N N N N N -19.513 -27.403 -15.298 0.528  1.575  -0.490 O23 A1CBZ 25 
A1CBZ F25 F1  F 0 1 N N N N N N -18.580 -26.485 -13.455 -0.635 2.461  1.297  F25 A1CBZ 26 
A1CBZ F26 F2  F 0 1 N N N N N N -17.774 -25.906 -15.382 -0.203 3.765  -0.529 F26 A1CBZ 27 
A1CBZ C27 C20 C 0 1 Y N N N N N -20.557 -28.896 -13.719 1.989  2.921  0.817  C27 A1CBZ 28 
A1CBZ C29 C21 C 0 1 Y N N N N N -20.713 -31.235 -14.265 4.311  2.368  0.987  C29 A1CBZ 29 
A1CBZ C30 C22 C 0 1 Y N N N N N -20.059 -31.007 -15.476 4.095  1.258  0.181  C30 A1CBZ 30 
A1CBZ C31 C23 C 0 1 N N N N N N -19.862 -32.131 -16.416 5.189  0.270  -0.062 C31 A1CBZ 31 
A1CBZ O32 O3  O 0 1 N N N N N N -20.586 -33.115 -16.453 6.341  0.416  0.300  O32 A1CBZ 32 
A1CBZ N33 N5  N 0 1 Y N N N N N -19.873 -29.557 -18.268 2.246  -1.361 -0.537 N33 A1CBZ 33 
A1CBZ C34 C24 C 0 1 Y N N N N N -20.734 -28.584 -18.724 1.006  -1.760 -0.133 C34 A1CBZ 34 
A1CBZ N35 N6  N 0 1 Y N N N N N -20.895 -27.346 -18.264 -0.194 -1.211 -0.254 N35 A1CBZ 35 
A1CBZ H43 H1  H 0 1 N N N N N N -23.039 -24.435 -19.923 -1.908 0.505  -0.935 H43 A1CBZ 36 
A1CBZ H46 H2  H 0 1 N N N N N N -23.144 -28.857 -21.064 0.203  -4.661 1.536  H46 A1CBZ 37 
A1CBZ H47 H3  H 0 1 N N N N N N -20.173 -32.806 -18.776 5.175  -2.330 0.648  H47 A1CBZ 38 
A1CBZ H48 H4  H 0 1 N N N N N N -18.664 -32.146 -19.494 5.008  -2.858 -1.062 H48 A1CBZ 39 
A1CBZ H51 H5  H 0 1 N N N N N N -18.318 -28.591 -17.127 1.820  0.089  -2.048 H51 A1CBZ 40 
A1CBZ H52 H6  H 0 1 N N N N N N -17.657 -27.742 -14.673 -1.455 2.154  -0.545 H52 A1CBZ 41 
A1CBZ H54 H7  H 0 1 N N N N N N -21.471 -30.366 -12.464 3.412  4.061  1.934  H54 A1CBZ 42 
A1CBZ H36 H8  H 0 1 N N N N N N -20.620 -20.865 -17.083 -7.253 2.256  -1.089 H36 A1CBZ 43 
A1CBZ H38 H9  H 0 1 N N N N N N -21.388 -19.834 -15.829 -5.611 2.478  -0.439 H38 A1CBZ 44 
A1CBZ H37 H10 H 0 1 N N N N N N -20.781 -21.469 -15.399 -5.849 1.632  -1.987 H37 A1CBZ 45 
A1CBZ H39 H11 H 0 1 N N N N N N -24.494 -21.903 -15.557 -6.882 -0.642 -2.022 H39 A1CBZ 46 
A1CBZ H40 H12 H 0 1 N N N N N N -23.049 -22.076 -14.505 -7.380 -1.417 -0.499 H40 A1CBZ 47 
A1CBZ H41 H13 H 0 1 N N N N N N -23.656 -20.441 -14.934 -8.286 -0.018 -1.124 H41 A1CBZ 48 
A1CBZ H42 H14 H 0 1 N N N N N N -24.070 -20.897 -17.741 -7.027 -0.100 1.581  H42 A1CBZ 49 
A1CBZ H44 H15 H 0 1 N N N N N N -21.346 -25.795 -16.295 -3.629 -2.838 1.142  H44 A1CBZ 50 
A1CBZ H45 H16 H 0 1 N N N N N N -23.501 -26.536 -20.259 -2.016 -3.577 1.274  H45 A1CBZ 51 
A1CBZ H50 H17 H 0 1 N N N N N N -17.372 -30.836 -16.349 3.907  -1.318 -2.638 H50 A1CBZ 52 
A1CBZ H49 H18 H 0 1 N N N N N N -17.338 -30.629 -18.133 4.378  0.411  -2.469 H49 A1CBZ 53 
A1CBZ H53 H19 H 0 1 N N N N N N -20.750 -28.081 -13.037 1.161  3.561  1.084  H53 A1CBZ 54 
A1CBZ H55 H20 H 0 1 N N N N N N -21.028 -32.234 -14.002 5.301  2.581  1.364  H55 A1CBZ 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 
A1CBZ C1  C2  SING N N 1  
A1CBZ C2  C3  SING N N 2  
A1CBZ C2  O4  SING N N 3  
A1CBZ C2  C5  SING N N 4  
A1CBZ C5  N10 DOUB Y N 5  
A1CBZ C5  N6  SING Y N 6  
A1CBZ N6  C7  DOUB Y N 7  
A1CBZ C7  C8  SING Y N 8  
A1CBZ C8  C9  DOUB Y N 9  
A1CBZ C8  C11 SING N N 10 
A1CBZ C9  N10 SING Y N 11 
A1CBZ C11 N35 SING Y N 12 
A1CBZ C11 C12 DOUB Y N 13 
A1CBZ C12 C13 SING Y N 14 
A1CBZ C13 C14 DOUB Y N 15 
A1CBZ C14 C34 SING Y N 16 
A1CBZ C14 N15 SING Y N 17 
A1CBZ N15 C16 DOUB Y N 18 
A1CBZ C16 N33 SING Y N 19 
A1CBZ C16 C17 SING N N 20 
A1CBZ C17 N18 SING N N 21 
A1CBZ N18 C31 SING N N 22 
A1CBZ N18 C19 SING N N 23 
A1CBZ C19 C20 SING N N 24 
A1CBZ C20 C21 SING N N 25 
A1CBZ C20 N33 SING N N 26 
A1CBZ C21 C30 SING Y N 27 
A1CBZ C21 C22 DOUB Y N 28 
A1CBZ C22 O23 SING N N 29 
A1CBZ C22 C27 SING Y N 30 
A1CBZ O23 C24 SING N N 31 
A1CBZ C24 F25 SING N N 32 
A1CBZ C24 F26 SING N N 33 
A1CBZ C27 C28 DOUB Y N 34 
A1CBZ C28 C29 SING Y N 35 
A1CBZ C29 C30 DOUB Y N 36 
A1CBZ C30 C31 SING N N 37 
A1CBZ C31 O32 DOUB N N 38 
A1CBZ N33 C34 SING Y N 39 
A1CBZ C34 N35 DOUB Y N 40 
A1CBZ C7  H43 SING N N 41 
A1CBZ C13 H46 SING N N 42 
A1CBZ C17 H47 SING N N 43 
A1CBZ C17 H48 SING N N 44 
A1CBZ C20 H51 SING N N 45 
A1CBZ C24 H52 SING N N 46 
A1CBZ C28 H54 SING N N 47 
A1CBZ C1  H36 SING N N 48 
A1CBZ C1  H38 SING N N 49 
A1CBZ C1  H37 SING N N 50 
A1CBZ C3  H39 SING N N 51 
A1CBZ C3  H40 SING N N 52 
A1CBZ C3  H41 SING N N 53 
A1CBZ O4  H42 SING N N 54 
A1CBZ C9  H44 SING N N 55 
A1CBZ C12 H45 SING N N 56 
A1CBZ C19 H50 SING N N 57 
A1CBZ C19 H49 SING N N 58 
A1CBZ C27 H53 SING N N 59 
A1CBZ C29 H55 SING N N 60 
# 
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 
A1CBZ SMILES           ACDLabs              14.52   "CC(C)(O)c1ncc(cn1)c1nc2c(nc3CN4CC(n23)c2c(OC(F)F)cccc2C4=O)cc1"                                                                                                                   
A1CBZ InChI            InChI                1.06    "InChI=1S/C24H20F2N6O3/c1-24(2,34)22-27-8-12(9-28-22)14-6-7-15-20(30-14)32-16-10-31(11-18(32)29-15)21(33)13-4-3-5-17(19(13)16)35-23(25)26/h3-9,16,23,34H,10-11H2,1-2H3/t16-/m1/s1" 
A1CBZ InChIKey         InChI                1.06    PQIYTIQOQHGRFX-MRXNPFEDSA-N                                                                                                                                                        
A1CBZ SMILES_CANONICAL CACTVS               3.385   "CC(C)(O)c1ncc(cn1)c2ccc3nc4C[N@]5C[C@@H](n4c3n2)c6c(OC(F)F)cccc6C5=O"                                                                                                             
A1CBZ SMILES           CACTVS               3.385   "CC(C)(O)c1ncc(cn1)c2ccc3nc4C[N]5C[CH](n4c3n2)c6c(OC(F)F)cccc6C5=O"                                                                                                                
A1CBZ SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CC(C)(c1ncc(cn1)c2ccc3c(n2)n4c(n3)CN5C[C@@H]4c6c(cccc6OC(F)F)C5=O)O"                                                                                                              
A1CBZ SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC(C)(c1ncc(cn1)c2ccc3c(n2)n4c(n3)CN5CC4c6c(cccc6OC(F)F)C5=O)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 
A1CBZ "SYSTEMATIC NAME" ACDLabs              14.52   "(6R,13R,14S)-1-(difluoromethoxy)-11-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-7H-6,14-methanopyrido[3',2':4,5]imidazo[1,2-b][2,5]benzodiazocin-5(14H)-one"                          
A1CBZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(1~{S})-18-[bis(fluoranyl)methoxy]-5-[2-(2-oxidanylpropan-2-yl)pyrimidin-5-yl]-2,4,9,12-tetrazapentacyclo[10.7.1.0^{2,10}.0^{3,8}.0^{14,19}]icosa-3,5,7,9,14,16,18-heptaen-13-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 
A1CBZ "Create component" 2025-05-09 RCSB 
A1CBZ "Initial release"  2025-07-23 RCSB 
# 
