data_A1CB0
# 
_chem_comp.id                                    A1CB0 
_chem_comp.name                                  "(6R,13R,14R)-10-fluoro-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                               "C23 H19 F N6 O2" 
_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                        430.434 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CB0 
_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        9OJS 
_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 
A1CB0 C5  C1  C 0 1 Y N N N N N -16.966 -3.576 22.897 -4.942 0.592  -0.158 C5  A1CB0 1  
A1CB0 C7  C2  C 0 1 Y N N N N N -15.331 -3.038 21.420 -2.676 0.774  0.177  C7  A1CB0 2  
A1CB0 C8  C3  C 0 1 Y N N N N N -16.237 -2.406 20.576 -2.558 -0.612 0.043  C8  A1CB0 3  
A1CB0 N12 N1  N 0 1 Y N N N N N -14.483 -1.248 19.485 -0.163 -0.644 -0.310 N12 A1CB0 4  
A1CB0 C13 C4  C 0 1 Y N N N N N -13.980 -0.661 18.399 1.016  -1.240 -0.209 C13 A1CB0 5  
A1CB0 C15 C5  C 0 1 Y N N N N N -16.023 -0.675 17.158 0.034  -3.209 0.869  C15 A1CB0 6  
A1CB0 C20 C6  C 0 1 N N N N N N -11.344 0.755  16.355 4.639  -1.774 -0.381 C20 A1CB0 7  
A1CB0 C22 C7  C 0 1 N N N N N N -10.395 0.456  18.556 4.022  0.028  -1.984 C22 A1CB0 8  
A1CB0 C24 C8  C 0 1 Y N N N N N -10.979 -1.891 18.844 2.940  1.460  -0.311 C24 A1CB0 9  
A1CB0 C26 C9  C 0 1 Y N N N N N -10.733 -4.193 19.520 2.188  3.399  0.879  C26 A1CB0 10 
A1CB0 C28 C10 C 0 1 Y N N N N N -9.623  -3.415 17.542 4.492  2.763  1.017  C28 A1CB0 11 
A1CB0 C1  C11 C 0 1 N N N N N N -16.281 -4.208 25.301 -6.110 2.778  -0.078 C1  A1CB0 12 
A1CB0 C2  C12 C 0 1 N N N N N N -17.375 -4.203 24.238 -6.284 1.269  -0.264 C2  A1CB0 13 
A1CB0 C3  C13 C 0 1 N N N N N N -17.875 -5.621 24.000 -6.887 0.992  -1.643 C3  A1CB0 14 
A1CB0 O4  O1  O 0 1 N N N N N N -18.478 -3.465 24.802 -7.155 0.761  0.748  O4  A1CB0 15 
A1CB0 N6  N2  N 0 1 Y N N N N N -15.670 -3.617 22.578 -3.872 1.328  0.071  N6  A1CB0 16 
A1CB0 C9  C14 C 0 1 Y N N N N N -17.555 -2.449 21.016 -3.719 -1.352 -0.199 C9  A1CB0 17 
A1CB0 N10 N3  N 0 1 Y N N N N N -17.937 -3.020 22.166 -4.875 -0.718 -0.291 N10 A1CB0 18 
A1CB0 C11 C15 C 0 1 Y N N N N N -15.777 -1.594 19.416 -1.238 -1.279 0.153  C11 A1CB0 19 
A1CB0 C14 C16 C 0 1 Y N N N N N -14.673 -0.337 17.231 1.154  -2.523 0.380  C14 A1CB0 20 
A1CB0 C16 C17 C 0 1 Y N N N N N -16.553 -1.270 18.277 -1.177 -2.544 0.738  C16 A1CB0 21 
A1CB0 F17 F1  F 0 1 N N N N N N -17.890 -1.444 18.303 -2.310 -3.130 1.183  F17 A1CB0 22 
A1CB0 N18 N4  N 0 1 Y N N N N N -13.801 0.245  16.307 2.462  -2.841 0.349  N18 A1CB0 23 
A1CB0 C19 C18 C 0 1 Y N N N N N -12.637 0.256  16.917 3.122  -1.870 -0.198 C19 A1CB0 24 
A1CB0 N21 N5  N 0 1 N N R N N N -10.216 0.232  17.122 4.780  -0.380 -0.763 N21 A1CB0 25 
A1CB0 C23 C19 C 0 1 N N S N N N -11.497 -0.476 19.040 2.654  0.363  -1.316 C23 A1CB0 26 
A1CB0 C25 C20 C 0 1 Y N N N N N -11.264 -2.929 19.726 1.924  2.321  0.053  C25 A1CB0 27 
A1CB0 C27 C21 C 0 1 Y N N N N N -9.918  -4.435 18.436 3.468  3.630  1.351  C27 A1CB0 28 
A1CB0 C29 C22 C 0 1 Y N N N N N -10.156 -2.140 17.736 4.222  1.667  0.209  C29 A1CB0 29 
A1CB0 C30 C23 C 0 1 N N N N N N -9.923  -1.088 16.718 5.275  0.642  -0.061 C30 A1CB0 30 
A1CB0 O31 O2  O 0 1 N N N N N N -9.610  -1.334 15.568 6.430  0.727  0.309  O31 A1CB0 31 
A1CB0 N32 N6  N 0 1 Y N N N N N -12.678 -0.276 18.181 2.271  -0.865 -0.591 N32 A1CB0 32 
A1CB0 H40 H1  H 0 1 N N N N N N -14.293 -3.063 21.124 -1.804 1.383  0.363  H40 A1CB0 33 
A1CB0 H42 H2  H 0 1 N N N N N N -16.616 -0.481 16.276 0.109  -4.188 1.318  H42 A1CB0 34 
A1CB0 H44 H3  H 0 1 N N N N N N -11.253 0.427  15.309 5.162  -1.981 0.553  H44 A1CB0 35 
A1CB0 H43 H4  H 0 1 N N N N N N -11.331 1.854  16.397 4.982  -2.436 -1.176 H43 A1CB0 36 
A1CB0 H46 H5  H 0 1 N N N N N N -9.458  0.236  19.089 4.463  0.907  -2.454 H46 A1CB0 37 
A1CB0 H45 H6  H 0 1 N N N N N N -10.683 1.502  18.738 3.930  -0.796 -2.692 H45 A1CB0 38 
A1CB0 H49 H7  H 0 1 N N N N N N -10.959 -4.991 20.212 1.387  4.067  1.159  H49 A1CB0 39 
A1CB0 H51 H8  H 0 1 N N N N N N -8.981  -3.608 16.696 5.494  2.938  1.382  H51 A1CB0 40 
A1CB0 H35 H9  H 0 1 N N N N N N -15.925 -3.180 25.467 -7.081 3.267  -0.155 H35 A1CB0 41 
A1CB0 H34 H10 H 0 1 N N N N N N -16.685 -4.612 26.241 -5.680 2.976  0.904  H34 A1CB0 42 
A1CB0 H33 H11 H 0 1 N N N N N N -15.443 -4.835 24.962 -5.445 3.165  -0.850 H33 A1CB0 43 
A1CB0 H38 H12 H 0 1 N N N N N N -18.663 -5.609 23.233 -6.222 1.379  -2.415 H38 A1CB0 44 
A1CB0 H36 H13 H 0 1 N N N N N N -17.041 -6.251 23.658 -7.010 -0.083 -1.776 H36 A1CB0 45 
A1CB0 H37 H14 H 0 1 N N N N N N -18.282 -6.028 24.937 -7.858 1.481  -1.720 H37 A1CB0 46 
A1CB0 H39 H15 H 0 1 N N N N N N -19.191 -3.432 24.175 -6.835 0.902  1.649  H39 A1CB0 47 
A1CB0 H41 H16 H 0 1 N N N N N N -18.314 -1.996 20.395 -3.672 -2.426 -0.309 H41 A1CB0 48 
A1CB0 H47 H17 H 0 1 N N N N N N -11.731 -0.288 20.098 1.904  0.666  -2.047 H47 A1CB0 49 
A1CB0 H48 H18 H 0 1 N N N N N N -11.904 -2.749 20.577 0.920  2.153  -0.308 H48 A1CB0 50 
A1CB0 H50 H19 H 0 1 N N N N N N -9.507  -5.422 18.281 3.667  4.486  1.979  H50 A1CB0 51 
# 
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 
A1CB0 C1  C2  SING N N 1  
A1CB0 C2  C3  SING N N 2  
A1CB0 C2  O4  SING N N 3  
A1CB0 C2  C5  SING N N 4  
A1CB0 C5  N10 DOUB Y N 5  
A1CB0 C5  N6  SING Y N 6  
A1CB0 N6  C7  DOUB Y N 7  
A1CB0 C7  C8  SING Y N 8  
A1CB0 C8  C9  DOUB Y N 9  
A1CB0 C8  C11 SING N N 10 
A1CB0 C9  N10 SING Y N 11 
A1CB0 C11 C16 DOUB Y N 12 
A1CB0 C11 N12 SING Y N 13 
A1CB0 N12 C13 DOUB Y N 14 
A1CB0 C13 N32 SING Y N 15 
A1CB0 C13 C14 SING Y N 16 
A1CB0 C14 C15 DOUB Y N 17 
A1CB0 C14 N18 SING Y N 18 
A1CB0 C15 C16 SING Y N 19 
A1CB0 C16 F17 SING N N 20 
A1CB0 N18 C19 DOUB Y N 21 
A1CB0 C19 N32 SING Y N 22 
A1CB0 C19 C20 SING N N 23 
A1CB0 C20 N21 SING N N 24 
A1CB0 N21 C30 SING N N 25 
A1CB0 N21 C22 SING N N 26 
A1CB0 C22 C23 SING N N 27 
A1CB0 C23 C24 SING N N 28 
A1CB0 C23 N32 SING N N 29 
A1CB0 C24 C29 SING Y N 30 
A1CB0 C24 C25 DOUB Y N 31 
A1CB0 C25 C26 SING Y N 32 
A1CB0 C26 C27 DOUB Y N 33 
A1CB0 C27 C28 SING Y N 34 
A1CB0 C28 C29 DOUB Y N 35 
A1CB0 C29 C30 SING N N 36 
A1CB0 C30 O31 DOUB N N 37 
A1CB0 C7  H40 SING N N 38 
A1CB0 C15 H42 SING N N 39 
A1CB0 C20 H44 SING N N 40 
A1CB0 C20 H43 SING N N 41 
A1CB0 C22 H46 SING N N 42 
A1CB0 C22 H45 SING N N 43 
A1CB0 C26 H49 SING N N 44 
A1CB0 C28 H51 SING N N 45 
A1CB0 C1  H35 SING N N 46 
A1CB0 C1  H34 SING N N 47 
A1CB0 C1  H33 SING N N 48 
A1CB0 C3  H38 SING N N 49 
A1CB0 C3  H36 SING N N 50 
A1CB0 C3  H37 SING N N 51 
A1CB0 O4  H39 SING N N 52 
A1CB0 C9  H41 SING N N 53 
A1CB0 C23 H47 SING N N 54 
A1CB0 C25 H48 SING N N 55 
A1CB0 C27 H50 SING N N 56 
# 
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 
A1CB0 SMILES           ACDLabs              14.52   "CC(C)(O)c1ncc(cn1)c1nc2c(nc3CN4CC(n23)c2ccccc2C4=O)cc1F"                                                                                                             
A1CB0 InChI            InChI                1.06    "InChI=1S/C23H19FN6O2/c1-23(2,32)22-25-8-12(9-26-22)19-15(24)7-16-20(28-19)30-17-10-29(11-18(30)27-16)21(31)14-6-4-3-5-13(14)17/h3-9,17,32H,10-11H2,1-2H3/t17-/m0/s1" 
A1CB0 InChIKey         InChI                1.06    VPMAXCQXHCHKNY-KRWDZBQOSA-N                                                                                                                                           
A1CB0 SMILES_CANONICAL CACTVS               3.385   "CC(C)(O)c1ncc(cn1)c2nc3n4[C@@H]5C[N@](Cc4nc3cc2F)C(=O)c6ccccc56"                                                                                                     
A1CB0 SMILES           CACTVS               3.385   "CC(C)(O)c1ncc(cn1)c2nc3n4[CH]5C[N](Cc4nc3cc2F)C(=O)c6ccccc56"                                                                                                        
A1CB0 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CC(C)(c1ncc(cn1)c2c(cc3c(n2)n4c(n3)CN5C[C@@H]4c6ccccc6C5=O)F)O"                                                                                                      
A1CB0 SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC(C)(c1ncc(cn1)c2c(cc3c(n2)n4c(n3)CN5CC4c6ccccc6C5=O)F)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 
A1CB0 "SYSTEMATIC NAME" ACDLabs              14.52   "(6R,13R,14R)-10-fluoro-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"                     
A1CB0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(1~{S})-6-fluoranyl-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 
A1CB0 "Create component" 2025-05-09 RCSB 
A1CB0 "Initial release"  2025-07-23 RCSB 
# 
