data_A1CB1
# 
_chem_comp.id                                    A1CB1 
_chem_comp.name                                  "2-{5-[(1S,10S)-1-phenyl-1,2,3,4-tetrahydropyrido[1,2-a][1,3]benzimidazol-8-yl]pyrimidin-2-yl}propan-2-ol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H24 N4 O" 
_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                        384.474 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CB1 
_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        9OJO 
_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 
A1CB1 C5  C1  C 0 1 Y N N N N N -18.731 -2.098 22.083 4.380  0.147  -0.128 C5  A1CB1 1  
A1CB1 C7  C2  C 0 1 Y N N N N N -18.444 -0.683 20.334 2.914  1.832  0.412  C7  A1CB1 2  
A1CB1 C8  C3  C 0 1 Y N N N N N -17.171 -1.181 20.097 1.849  1.001  0.056  C8  A1CB1 3  
A1CB1 C13 C4  C 0 1 Y N N N N N -16.097 0.060  16.697 -1.105 3.222  0.697  C13 A1CB1 4  
A1CB1 C17 C5  C 0 1 N N N N N N -11.325 1.311  16.325 -5.571 1.213  -0.234 C17 A1CB1 5  
A1CB1 C20 C6  C 0 1 N N R N N N -11.835 0.416  19.147 -3.415 -0.835 -0.861 C20 A1CB1 6  
A1CB1 C21 C7  C 0 1 Y N N N N N -11.526 -0.971 19.678 -2.538 -1.828 -0.142 C21 A1CB1 7  
A1CB1 C22 C8  C 0 1 Y N N N N N -11.084 -1.142 20.987 -2.624 -1.959 1.231  C22 A1CB1 8  
A1CB1 C24 C9  C 0 1 Y N N N N N -10.939 -3.514 20.663 -0.930 -3.651 1.176  C24 A1CB1 9  
A1CB1 C26 C10 C 0 1 Y N N N N N -11.669 -2.092 18.870 -1.653 -2.613 -0.858 C26 A1CB1 10 
A1CB1 C28 C11 C 0 1 Y N N N N N -14.200 0.053  18.179 -1.906 1.077  -0.106 C28 A1CB1 11 
A1CB1 C1  C12 C 0 1 N N N N N N -21.057 -2.124 23.125 6.753  0.780  0.218  C1  A1CB1 12 
A1CB1 C2  C13 C 0 1 N N N N N N -19.609 -2.585 23.243 5.805  -0.331 -0.237 C2  A1CB1 13 
A1CB1 C3  C14 C 0 1 N N N N N N -19.006 -2.102 24.557 5.999  -1.562 0.651  C3  A1CB1 14 
A1CB1 O4  O1  O 0 1 N N N N N N -19.638 -4.027 23.242 6.089  -0.674 -1.595 O4  A1CB1 15 
A1CB1 N6  N1  N 0 1 Y N N N N N -19.237 -1.124 21.313 4.149  1.370  0.306  N6  A1CB1 16 
A1CB1 C9  C15 C 0 1 Y N N N N N -16.760 -2.194 20.959 2.141  -0.287 -0.400 C9  A1CB1 17 
A1CB1 N10 N2  N 0 1 Y N N N N N -17.524 -2.661 21.960 3.404  -0.669 -0.475 N10 A1CB1 18 
A1CB1 C11 C16 C 0 1 Y N N N N N -16.322 -0.658 19.011 0.447  1.474  0.158  C11 A1CB1 19 
A1CB1 C12 C17 C 0 1 Y N N N N N -16.871 -0.407 17.744 0.179  2.773  0.602  C12 A1CB1 20 
A1CB1 C14 C18 C 0 1 Y N N N N N -14.740 0.295  16.917 -2.168 2.384  0.348  C14 A1CB1 21 
A1CB1 N15 N3  N 0 1 Y N N N N N -13.749 0.767  16.049 -3.517 2.542  0.342  N15 A1CB1 22 
A1CB1 C16 C19 C 0 1 Y N N N N N -12.659 0.807  16.780 -4.086 1.451  -0.076 C16 A1CB1 23 
A1CB1 C18 C20 C 0 1 N N N N N N -10.206 0.910  17.270 -5.767 -0.024 -1.118 C18 A1CB1 24 
A1CB1 C19 C21 C 0 1 N N N N N N -10.602 1.212  18.713 -4.888 -1.164 -0.595 C19 A1CB1 25 
A1CB1 C23 C22 C 0 1 Y N N N N N -10.792 -2.409 21.474 -1.819 -2.870 1.890  C23 A1CB1 26 
A1CB1 C25 C23 C 0 1 Y N N N N N -11.376 -3.358 19.361 -0.849 -3.524 -0.199 C25 A1CB1 27 
A1CB1 N27 N4  N 0 1 Y N N N N N -12.855 0.391  18.069 -3.135 0.515  -0.366 N27 A1CB1 28 
A1CB1 C29 C24 C 0 1 Y N N N N N -14.963 -0.422 19.232 -0.598 0.630  -0.203 C29 A1CB1 29 
A1CB1 H38 H1  H 0 1 N N N N N N -18.813 0.103  19.692 2.733  2.835  0.769  H38 A1CB1 30 
A1CB1 H41 H2  H 0 1 N N N N N N -16.536 0.239  15.727 -1.301 4.225  1.045  H41 A1CB1 31 
A1CB1 H43 H3  H 0 1 N N N N N N -11.112 0.898  15.328 -6.022 1.042  0.743  H43 A1CB1 32 
A1CB1 H42 H4  H 0 1 N N N N N N -11.363 2.409  16.266 -6.034 2.080  -0.706 H42 A1CB1 33 
A1CB1 H30 H5  H 0 1 N N N N N N -12.278 0.974  19.985 -3.217 -0.880 -1.931 H30 A1CB1 34 
A1CB1 H48 H6  H 0 1 N N N N N N -10.967 -0.282 21.629 -3.318 -1.349 1.790  H48 A1CB1 35 
A1CB1 H50 H7  H 0 1 N N N N N N -10.713 -4.499 21.044 -0.302 -4.363 1.690  H50 A1CB1 36 
A1CB1 H52 H8  H 0 1 N N N N N N -12.011 -1.978 17.852 -1.590 -2.514 -1.931 H52 A1CB1 37 
A1CB1 H33 H9  H 0 1 N N N N N N -21.479 -2.479 22.173 7.783  0.435  0.138  H33 A1CB1 38 
A1CB1 H31 H10 H 0 1 N N N N N N -21.642 -2.535 23.961 6.614  1.657  -0.415 H31 A1CB1 39 
A1CB1 H32 H11 H 0 1 N N N N N N -21.095 -1.025 23.156 6.536  1.042  1.253  H32 A1CB1 40 
A1CB1 H36 H12 H 0 1 N N N N N N -17.962 -2.441 24.629 5.782  -1.301 1.686  H36 A1CB1 41 
A1CB1 H35 H13 H 0 1 N N N N N N -19.037 -1.003 24.593 5.324  -2.354 0.326  H35 A1CB1 42 
A1CB1 H34 H14 H 0 1 N N N N N N -19.584 -2.513 25.398 7.030  -1.908 0.572  H34 A1CB1 43 
A1CB1 H37 H15 H 0 1 N N N N N N -18.752 -4.362 23.314 5.987  0.060  -2.216 H37 A1CB1 44 
A1CB1 H39 H16 H 0 1 N N N N N N -15.780 -2.625 20.816 1.347  -0.961 -0.685 H39 A1CB1 45 
A1CB1 H40 H17 H 0 1 N N N N N N -17.924 -0.583 17.582 0.997  3.425  0.873  H40 A1CB1 46 
A1CB1 H44 H18 H 0 1 N N N N N N -10.010 -0.167 17.165 -6.814 -0.329 -1.090 H44 A1CB1 47 
A1CB1 H45 H19 H 0 1 N N N N N N -9.297  1.475  17.017 -5.485 0.213  -2.144 H45 A1CB1 48 
A1CB1 H47 H20 H 0 1 N N N N N N -9.761  0.953  19.374 -5.152 -2.090 -1.105 H47 A1CB1 49 
A1CB1 H46 H21 H 0 1 N N N N N N -10.822 2.286  18.804 -5.047 -1.282 0.477  H46 A1CB1 50 
A1CB1 H49 H22 H 0 1 N N N N N N -10.449 -2.529 22.491 -1.885 -2.971 2.964  H49 A1CB1 51 
A1CB1 H51 H23 H 0 1 N N N N N N -11.490 -4.223 18.724 -0.155 -4.134 -0.757 H51 A1CB1 52 
A1CB1 H53 H24 H 0 1 N N N N N N -14.519 -0.605 20.199 -0.391 -0.371 -0.550 H53 A1CB1 53 
# 
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 
A1CB1 C1  C2  SING N N 1  
A1CB1 C2  C3  SING N N 2  
A1CB1 C2  O4  SING N N 3  
A1CB1 C2  C5  SING N N 4  
A1CB1 C5  N10 DOUB Y N 5  
A1CB1 C5  N6  SING Y N 6  
A1CB1 N6  C7  DOUB Y N 7  
A1CB1 C7  C8  SING Y N 8  
A1CB1 C8  C9  DOUB Y N 9  
A1CB1 C8  C11 SING N N 10 
A1CB1 C9  N10 SING Y N 11 
A1CB1 C11 C29 SING Y N 12 
A1CB1 C11 C12 DOUB Y N 13 
A1CB1 C12 C13 SING Y N 14 
A1CB1 C13 C14 DOUB Y N 15 
A1CB1 C14 C28 SING Y N 16 
A1CB1 C14 N15 SING Y N 17 
A1CB1 N15 C16 DOUB Y N 18 
A1CB1 C16 N27 SING Y N 19 
A1CB1 C16 C17 SING N N 20 
A1CB1 C17 C18 SING N N 21 
A1CB1 C18 C19 SING N N 22 
A1CB1 C19 C20 SING N N 23 
A1CB1 C20 C21 SING N N 24 
A1CB1 C20 N27 SING N N 25 
A1CB1 C21 C26 SING Y N 26 
A1CB1 C21 C22 DOUB Y N 27 
A1CB1 C22 C23 SING Y N 28 
A1CB1 C23 C24 DOUB Y N 29 
A1CB1 C24 C25 SING Y N 30 
A1CB1 C25 C26 DOUB Y N 31 
A1CB1 N27 C28 SING Y N 32 
A1CB1 C28 C29 DOUB Y N 33 
A1CB1 C7  H38 SING N N 34 
A1CB1 C13 H41 SING N N 35 
A1CB1 C17 H43 SING N N 36 
A1CB1 C17 H42 SING N N 37 
A1CB1 C20 H30 SING N N 38 
A1CB1 C22 H48 SING N N 39 
A1CB1 C24 H50 SING N N 40 
A1CB1 C26 H52 SING N N 41 
A1CB1 C1  H33 SING N N 42 
A1CB1 C1  H31 SING N N 43 
A1CB1 C1  H32 SING N N 44 
A1CB1 C3  H36 SING N N 45 
A1CB1 C3  H35 SING N N 46 
A1CB1 C3  H34 SING N N 47 
A1CB1 O4  H37 SING N N 48 
A1CB1 C9  H39 SING N N 49 
A1CB1 C12 H40 SING N N 50 
A1CB1 C18 H44 SING N N 51 
A1CB1 C18 H45 SING N N 52 
A1CB1 C19 H47 SING N N 53 
A1CB1 C19 H46 SING N N 54 
A1CB1 C23 H49 SING N N 55 
A1CB1 C25 H51 SING N N 56 
A1CB1 C29 H53 SING N N 57 
# 
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 
A1CB1 SMILES           ACDLabs              14.52   "CC(C)(O)c1ncc(cn1)c1ccc2nc3CCCC(c4ccccc4)n3c2c1"                                                                                                                  
A1CB1 InChI            InChI                1.06    "InChI=1S/C24H24N4O/c1-24(2,29)23-25-14-18(15-26-23)17-11-12-19-21(13-17)28-20(9-6-10-22(28)27-19)16-7-4-3-5-8-16/h3-5,7-8,11-15,20,29H,6,9-10H2,1-2H3/t20-/m0/s1" 
A1CB1 InChIKey         InChI                1.06    HABFRLSNUHRSCC-FQEVSTJZSA-N                                                                                                                                        
A1CB1 SMILES_CANONICAL CACTVS               3.385   "CC(C)(O)c1ncc(cn1)c2ccc3nc4CCC[C@@H](n4c3c2)c5ccccc5"                                                                                                             
A1CB1 SMILES           CACTVS               3.385   "CC(C)(O)c1ncc(cn1)c2ccc3nc4CCC[CH](n4c3c2)c5ccccc5"                                                                                                               
A1CB1 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CC(C)(c1ncc(cn1)c2ccc3c(c2)n4c(n3)CCC[C@@H]4c5ccccc5)O"                                                                                                           
A1CB1 SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC(C)(c1ncc(cn1)c2ccc3c(c2)n4c(n3)CCCC4c5ccccc5)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 
A1CB1 "SYSTEMATIC NAME" ACDLabs              14.52   "2-{5-[(1S,10S)-1-phenyl-1,2,3,4-tetrahydropyrido[1,2-a][1,3]benzimidazol-8-yl]pyrimidin-2-yl}propan-2-ol" 
A1CB1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "2-[5-[(1~{R})-1-phenyl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-8-yl]pyrimidin-2-yl]propan-2-ol"       
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1CB1 "Create component" 2025-05-09 RCSB 
A1CB1 "Initial release"  2025-07-23 RCSB 
# 
