data_A1AI4
# 
_chem_comp.id                                    A1AI4 
_chem_comp.name                                  "2-methyl-2-(6-{4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl}-6,11-dihydro-5H-pyrido[2,3-b][1,5]benzodiazepin-8-yl)propanenitrile" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C26 H23 F3 N4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-03-29 
_chem_comp.pdbx_modified_date                    2025-03-21 
_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                        480.482 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AI4 
_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        9B81 
_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 
A1AI4 C32 C1  C 0 1 N N N N N N 31.295 -3.219 -6.273 -1.148 3.628  0.602  C32 A1AI4 1  
A1AI4 C14 C2  C 0 1 Y N N N N N 21.558 0.034  -6.161 6.467  -2.233 -0.161 C14 A1AI4 2  
A1AI4 C18 C3  C 0 1 Y N N N N N 26.504 -1.363 -2.728 -1.328 -1.158 2.067  C18 A1AI4 3  
A1AI4 C22 C4  C 0 1 Y N N N N N 26.491 -3.701 -2.141 -0.492 -0.601 -0.128 C22 A1AI4 4  
A1AI4 C15 C5  C 0 1 Y N N N N N 22.168 -1.197 -6.062 5.601  -1.742 0.800  C15 A1AI4 5  
A1AI4 C19 C6  C 0 1 Y N N N N N 27.512 -1.151 -1.817 -2.618 -0.980 1.613  C19 A1AI4 6  
A1AI4 C21 C7  C 0 1 Y N N N N N 27.499 -3.464 -1.231 -1.788 -0.436 -0.572 C21 A1AI4 7  
A1AI4 C2  C8  C 0 1 Y N N N N N 28.978 -1.684 -6.829 1.410  2.638  -1.569 C2  A1AI4 8  
A1AI4 C3  C9  C 0 1 Y N N N N N 27.913 -0.825 -7.000 2.076  1.495  -1.976 C3  A1AI4 9  
A1AI4 C6  C10 C 0 1 Y N N N N N 27.555 -3.145 -5.618 1.154  1.727  0.637  C6  A1AI4 10 
A1AI4 C13 C11 C 0 1 Y N N N N N 22.358 1.118  -6.441 6.086  -2.190 -1.487 C13 A1AI4 11 
A1AI4 C17 C12 C 0 1 Y N N N N N 26.010 -2.642 -2.881 -0.253 -0.969 1.197  C17 A1AI4 12 
A1AI4 C9  C13 C 0 1 Y N N N N N 23.539 -1.295 -6.215 4.364  -1.221 0.414  C9  A1AI4 13 
A1AI4 C20 C14 C 0 1 Y N N N N N 28.024 -2.194 -1.062 -2.848 -0.620 0.297  C20 A1AI4 14 
A1AI4 C1  C15 C 0 1 Y N N N N N 28.818 -2.864 -6.128 0.945  2.750  -0.272 C1  A1AI4 15 
A1AI4 C4  C16 C 0 1 Y N N N N N 26.659 -1.105 -6.494 2.270  0.463  -1.072 C4  A1AI4 16 
A1AI4 C5  C17 C 0 1 Y N N N N N 26.485 -2.280 -5.771 1.834  0.587  0.237  C5  A1AI4 17 
A1AI4 C10 C18 C 0 1 Y N N N N N 24.277 -0.146 -6.486 4.046  -1.218 -0.929 C10 A1AI4 18 
A1AI4 C16 C19 C 0 1 N N N N N N 24.943 -2.898 -3.856 1.133  -1.158 1.676  C16 A1AI4 19 
A1AI4 C8  C20 C 0 1 N N N N N N 24.130 -2.653 -6.113 3.501  -0.712 1.536  C8  A1AI4 20 
A1AI4 C34 C21 C 0 1 N N N N N N 29.825 -5.083 -6.710 0.111  4.960  -1.026 C34 A1AI4 21 
A1AI4 C35 C22 C 0 1 N N N N N N 30.079 -4.170 -4.463 0.960  4.663  1.305  C35 A1AI4 22 
A1AI4 C24 C23 C 0 1 N N N N N N 30.141 -0.944 -0.543 -4.275 0.617  -1.311 C24 A1AI4 23 
A1AI4 C31 C24 C 0 1 N N N N N N 29.992 -3.802 -5.929 0.206  3.992  0.155  C31 A1AI4 24 
A1AI4 C23 C25 C 0 1 N N S N N N 29.123 -1.951 -0.062 -4.261 -0.427 -0.192 C23 A1AI4 25 
A1AI4 C26 C26 C 0 1 N N N N N N 28.504 -1.553 1.265  -4.801 -1.755 -0.727 C26 A1AI4 26 
A1AI4 N33 N1  N 0 1 N N N N N N 32.337 -2.779 -6.535 -2.193 3.347  0.947  N33 A1AI4 27 
A1AI4 N12 N2  N 0 1 Y N N N N N 23.681 1.051  -6.618 4.918  -1.691 -1.825 N12 A1AI4 28 
A1AI4 N11 N3  N 0 1 N N N N N N 25.672 -0.117 -6.671 2.856  -0.742 -1.450 N11 A1AI4 29 
A1AI4 N7  N4  N 0 1 N N N N N N 25.228 -2.627 -5.199 2.134  -0.428 1.148  N7  A1AI4 30 
A1AI4 O30 O1  O 0 1 N N N N N N 23.874 -3.327 -3.429 1.368  -1.973 2.547  O30 A1AI4 31 
A1AI4 O25 O2  O 0 1 N N N N N N 29.890 -3.128 0.136  -5.082 0.020  0.888  O25 A1AI4 32 
A1AI4 F27 F1  F 0 1 N N N N N N 27.744 -2.579 1.742  -4.788 -2.710 0.295  F27 A1AI4 33 
A1AI4 F28 F2  F 0 1 N N N N N N 27.709 -0.441 1.158  -6.112 -1.576 -1.181 F28 A1AI4 34 
A1AI4 F29 F3  F 0 1 N N N N N N 29.464 -1.303 2.197  -3.997 -2.193 -1.785 F29 A1AI4 35 
A1AI4 H1  H1  H 0 1 N N N N N N 20.492 0.144  -6.024 7.427  -2.639 0.122  H1  A1AI4 36 
A1AI4 H2  H2  H 0 1 N N N N N N 26.107 -0.545 -3.312 -1.150 -1.439 3.094  H2  A1AI4 37 
A1AI4 H3  H3  H 0 1 N N N N N N 26.087 -4.694 -2.271 0.335  -0.457 -0.808 H3  A1AI4 38 
A1AI4 H4  H4  H 0 1 N N N N N N 21.579 -2.081 -5.866 5.880  -1.761 1.843  H4  A1AI4 39 
A1AI4 H5  H5  H 0 1 N N N N N N 27.911 -0.156 -1.688 -3.451 -1.121 2.286  H5  A1AI4 40 
A1AI4 H6  H6  H 0 1 N N N N N N 27.885 -4.282 -0.641 -1.974 -0.164 -1.601 H6  A1AI4 41 
A1AI4 H7  H7  H 0 1 N N N N N N 29.942 -1.433 -7.245 1.255  3.447  -2.267 H7  A1AI4 42 
A1AI4 H8  H8  H 0 1 N N N N N N 28.064 0.094  -7.546 2.439  1.407  -2.989 H8  A1AI4 43 
A1AI4 H9  H9  H 0 1 N N N N N N 27.404 -4.071 -5.083 0.789  1.816  1.650  H9  A1AI4 44 
A1AI4 H10 H10 H 0 1 N N N N N N 21.886 2.086  -6.523 6.750  -2.568 -2.250 H10 A1AI4 45 
A1AI4 H11 H11 H 0 1 N N N N N N 23.368 -3.358 -5.750 3.489  -1.459 2.330  H11 A1AI4 46 
A1AI4 H12 H12 H 0 1 N N N N N N 24.485 -2.974 -7.104 3.947  0.201  1.930  H12 A1AI4 47 
A1AI4 H13 H13 H 0 1 N N N N N N 28.853 -5.537 -6.467 -0.423 5.858  -0.717 H13 A1AI4 48 
A1AI4 H14 H14 H 0 1 N N N N N N 29.868 -4.864 -7.787 1.114  5.229  -1.357 H14 A1AI4 49 
A1AI4 H15 H15 H 0 1 N N N N N N 30.633 -5.781 -6.446 -0.426 4.481  -1.845 H15 A1AI4 50 
A1AI4 H16 H16 H 0 1 N N N N N N 30.202 -3.257 -3.862 1.028  3.974  2.147  H16 A1AI4 51 
A1AI4 H17 H17 H 0 1 N N N N N N 29.157 -4.688 -4.160 1.963  4.933  0.974  H17 A1AI4 52 
A1AI4 H18 H18 H 0 1 N N N N N N 30.942 -4.833 -4.302 0.426  5.562  1.614  H18 A1AI4 53 
A1AI4 H19 H19 H 0 1 N N N N N N 30.915 -0.809 0.226  -3.649 0.275  -2.135 H19 A1AI4 54 
A1AI4 H20 H20 H 0 1 N N N N N N 30.606 -1.308 -1.471 -5.297 0.756  -1.664 H20 A1AI4 55 
A1AI4 H21 H21 H 0 1 N N N N N N 29.643 0.018  -0.735 -3.890 1.563  -0.929 H21 A1AI4 56 
A1AI4 H22 H22 H 0 1 N N N N N N 26.026 0.764  -6.985 2.402  -1.279 -2.118 H22 A1AI4 57 
A1AI4 H23 H23 H 0 1 N N N N N N 30.577 -2.956 0.769  -5.120 -0.594 1.634  H23 A1AI4 58 
# 
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 
A1AI4 C3  C2  DOUB Y N 1  
A1AI4 C3  C4  SING Y N 2  
A1AI4 C2  C1  SING Y N 3  
A1AI4 C34 C31 SING N N 4  
A1AI4 N11 C4  SING N N 5  
A1AI4 N11 C10 SING N N 6  
A1AI4 N12 C10 DOUB Y N 7  
A1AI4 N12 C13 SING Y N 8  
A1AI4 N33 C32 TRIP N N 9  
A1AI4 C4  C5  DOUB Y N 10 
A1AI4 C10 C9  SING Y N 11 
A1AI4 C13 C14 DOUB Y N 12 
A1AI4 C32 C31 SING N N 13 
A1AI4 C9  C8  SING N N 14 
A1AI4 C9  C15 DOUB Y N 15 
A1AI4 C14 C15 SING Y N 16 
A1AI4 C1  C31 SING N N 17 
A1AI4 C1  C6  DOUB Y N 18 
A1AI4 C8  N7  SING N N 19 
A1AI4 C31 C35 SING N N 20 
A1AI4 C5  C6  SING Y N 21 
A1AI4 C5  N7  SING N N 22 
A1AI4 N7  C16 SING N N 23 
A1AI4 C16 O30 DOUB N N 24 
A1AI4 C16 C17 SING N N 25 
A1AI4 C17 C18 DOUB Y N 26 
A1AI4 C17 C22 SING Y N 27 
A1AI4 C18 C19 SING Y N 28 
A1AI4 C22 C21 DOUB Y N 29 
A1AI4 C19 C20 DOUB Y N 30 
A1AI4 C21 C20 SING Y N 31 
A1AI4 C20 C23 SING N N 32 
A1AI4 C24 C23 SING N N 33 
A1AI4 C23 O25 SING N N 34 
A1AI4 C23 C26 SING N N 35 
A1AI4 F28 C26 SING N N 36 
A1AI4 C26 F27 SING N N 37 
A1AI4 C26 F29 SING N N 38 
A1AI4 C14 H1  SING N N 39 
A1AI4 C18 H2  SING N N 40 
A1AI4 C22 H3  SING N N 41 
A1AI4 C15 H4  SING N N 42 
A1AI4 C19 H5  SING N N 43 
A1AI4 C21 H6  SING N N 44 
A1AI4 C2  H7  SING N N 45 
A1AI4 C3  H8  SING N N 46 
A1AI4 C6  H9  SING N N 47 
A1AI4 C13 H10 SING N N 48 
A1AI4 C8  H11 SING N N 49 
A1AI4 C8  H12 SING N N 50 
A1AI4 C34 H13 SING N N 51 
A1AI4 C34 H14 SING N N 52 
A1AI4 C34 H15 SING N N 53 
A1AI4 C35 H16 SING N N 54 
A1AI4 C35 H17 SING N N 55 
A1AI4 C35 H18 SING N N 56 
A1AI4 C24 H19 SING N N 57 
A1AI4 C24 H20 SING N N 58 
A1AI4 C24 H21 SING N N 59 
A1AI4 N11 H22 SING N N 60 
A1AI4 O25 H23 SING N N 61 
# 
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 
A1AI4 SMILES           ACDLabs              12.01 "FC(F)(F)C(C)(O)c1ccc(cc1)C(=O)N1Cc2cccnc2Nc2ccc(cc21)C(C)(C)C#N"                                                                                                              
A1AI4 InChI            InChI                1.06  "InChI=1S/C26H23F3N4O2/c1-24(2,15-30)19-10-11-20-21(13-19)33(14-17-5-4-12-31-22(17)32-20)23(34)16-6-8-18(9-7-16)25(3,35)26(27,28)29/h4-13,35H,14H2,1-3H3,(H,31,32)/t25-/m0/s1" 
A1AI4 InChIKey         InChI                1.06  ARTKCJPBKAKQRY-VWLOTQADSA-N                                                                                                                                                    
A1AI4 SMILES_CANONICAL CACTVS               3.385 "CC(C)(C#N)c1ccc2Nc3ncccc3CN(C(=O)c4ccc(cc4)[C@](C)(O)C(F)(F)F)c2c1"                                                                                                           
A1AI4 SMILES           CACTVS               3.385 "CC(C)(C#N)c1ccc2Nc3ncccc3CN(C(=O)c4ccc(cc4)[C](C)(O)C(F)(F)F)c2c1"                                                                                                            
A1AI4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@](c1ccc(cc1)C(=O)N2Cc3cccnc3Nc4c2cc(cc4)C(C)(C)C#N)(C(F)(F)F)O"                                                                                                           
A1AI4 SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)(C#N)c1ccc2c(c1)N(Cc3cccnc3N2)C(=O)c4ccc(cc4)C(C)(C(F)(F)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 
A1AI4 "SYSTEMATIC NAME" ACDLabs              12.01 "2-methyl-2-(6-{4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl}-6,11-dihydro-5H-pyrido[2,3-b][1,5]benzodiazepin-8-yl)propanenitrile"               
A1AI4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-methyl-2-[6-[4-[(2~{S})-1,1,1-tris(fluoranyl)-2-oxidanyl-propan-2-yl]phenyl]carbonyl-5,11-dihydropyrido[2,3-b][1,5]benzodiazepin-8-yl]propanenitrile" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AI4 "Create component" 2024-03-29 RCSB 
A1AI4 "Initial release"  2025-03-26 RCSB 
# 
