data_A1LZN
# 
_chem_comp.id                                    A1LZN 
_chem_comp.name                                  "(6~{R})-2-[[3,5-bis(fluoranyl)phenyl]methyl]-6-(hydroxymethyl)-5-[[4-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-6~{H}-pyrazolo[1,5-a][1,4]diazepin-4-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H20 F5 N3 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-03-27 
_chem_comp.pdbx_modified_date                    2025-03-14 
_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                        465.416 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1LZN 
_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        8YPA 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
_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 
A1LZN N1  N1  N 0 1 N N N N N N 14.476 30.330 60.062 -0.985 1.709  0.051  N1  A1LZN 1  
A1LZN N3  N2  N 0 1 Y N N N N N 17.977 27.930 60.517 3.054  1.439  0.846  N3  A1LZN 2  
A1LZN C4  C1  C 0 1 N N N N N N 12.485 36.280 57.913 -6.281 -1.908 0.046  C4  A1LZN 3  
A1LZN C5  C2  C 0 1 N N N N N N 14.455 31.453 62.306 -1.130 1.127  -2.299 C5  A1LZN 4  
A1LZN C6  C3  C 0 1 Y N N N N N 21.204 30.013 58.097 5.992  -0.153 0.463  C6  A1LZN 5  
A1LZN C7  C4  C 0 1 Y N N N N N 21.722 30.506 56.934 6.711  -0.640 -0.616 C7  A1LZN 6  
A1LZN C8  C5  C 0 1 Y N N N N N 21.691 29.831 55.747 6.398  -1.876 -1.155 C8  A1LZN 7  
A1LZN C10 C6  C 0 1 Y N N N N N 20.557 28.045 56.904 4.650  -2.136 0.465  C10 A1LZN 8  
A1LZN C13 C7  C 0 1 Y N N N N N 12.667 34.883 58.390 -5.249 -0.811 0.008  C13 A1LZN 9  
A1LZN C15 C8  C 0 1 Y N N N N N 14.082 33.141 59.252 -3.811 0.724  1.153  C15 A1LZN 10 
A1LZN C17 C9  C 0 1 Y N N N N N 20.602 28.768 58.088 4.963  -0.901 1.002  C17 A1LZN 11 
A1LZN C20 C10 C 0 1 N N N N N N 15.174 29.747 59.062 -0.480 1.458  1.284  C20 A1LZN 12 
A1LZN C21 C11 C 0 1 N N R N N N 15.074 30.391 61.414 -0.187 1.384  -1.121 C21 A1LZN 13 
A1LZN C22 C12 C 0 1 N N N N N N 15.085 29.024 62.159 0.798  2.484  -1.513 C22 A1LZN 14 
A1LZN C24 C13 C 0 1 Y N N N N N 17.724 29.286 58.750 1.658  0.208  2.017  C24 A1LZN 15 
A1LZN C26 C14 C 0 1 Y N N N N N 18.603 28.498 59.500 3.003  0.426  1.677  C26 A1LZN 16 
A1LZN C11 C15 C 0 1 Y N N N N N 11.771 32.732 58.884 -3.851 0.678  -1.241 C11 A1LZN 17 
A1LZN C12 C16 C 0 1 Y N N N N N 11.595 34.016 58.436 -4.798 -0.328 -1.206 C12 A1LZN 18 
A1LZN C14 C17 C 0 1 Y N N N N N 13.910 34.428 58.802 -4.758 -0.283 1.188  C14 A1LZN 19 
A1LZN C16 C18 C 0 1 Y N N N N N 13.007 32.280 59.296 -3.356 1.202  -0.061 C16 A1LZN 20 
A1LZN C18 C19 C 0 1 N N N N N N 20.035 28.204 59.366 4.181  -0.371 2.176  C18 A1LZN 21 
A1LZN C19 C20 C 0 1 N N N N N N 13.138 30.860 59.772 -2.319 2.296  -0.099 C19 A1LZN 22 
A1LZN C23 C21 C 0 1 N N N N N N 15.737 27.877 61.409 1.508  3.015  -0.262 C23 A1LZN 23 
A1LZN C25 C22 C 0 1 Y N N N N N 16.502 29.174 59.373 0.968  1.168  1.330  C25 A1LZN 24 
A1LZN C9  C23 C 0 1 Y N N N N N 21.097 28.601 55.779 5.367  -2.624 -0.614 C9  A1LZN 25 
A1LZN F29 F1  F 0 1 N N N N N N 13.236 36.558 56.867 -7.562 -1.344 0.053  F29 A1LZN 26 
A1LZN F30 F2  F 0 1 N N N N N N 11.250 36.575 57.538 -6.137 -2.724 -1.082 F30 A1LZN 27 
A1LZN F31 F3  F 0 1 N N N N N N 12.808 37.166 58.840 -6.103 -2.676 1.202  F31 A1LZN 28 
A1LZN F32 F4  F 0 1 N N N N N N 22.299 31.728 56.968 7.716  0.092  -1.143 F32 A1LZN 29 
A1LZN F33 F5  F 0 1 N N N N N N 21.045 27.893 54.625 5.061  -3.831 -1.138 F33 A1LZN 30 
A1LZN N2  N3  N 0 1 Y N N N N N 16.693 28.345 60.417 1.880  1.902  0.613  N2  A1LZN 31 
A1LZN O27 O1  O 0 1 N N N N N N 13.415 30.958 63.138 -1.773 2.348  -2.669 O27 A1LZN 32 
A1LZN O28 O2  O 0 1 N N N N N N 14.721 29.659 57.934 -1.172 1.470  2.285  O28 A1LZN 33 
A1LZN H1  H1  H 0 1 N N N N N N 15.244 31.872 62.947 -0.558 0.747  -3.145 H1  A1LZN 34 
A1LZN H2  H2  H 0 1 N N N N N N 14.041 32.247 61.667 -1.882 0.393  -2.009 H2  A1LZN 35 
A1LZN H3  H3  H 0 1 N N N N N N 21.263 30.587 59.010 6.239  0.809  0.886  H3  A1LZN 36 
A1LZN H4  H4  H 0 1 N N N N N N 22.109 30.243 54.841 6.958  -2.256 -1.996 H4  A1LZN 37 
A1LZN H5  H5  H 0 1 N N N N N N 20.105 27.065 56.873 3.846  -2.720 0.888  H5  A1LZN 38 
A1LZN H6  H6  H 0 1 N N N N N N 15.058 32.805 59.571 -3.424 1.133  2.074  H6  A1LZN 39 
A1LZN H7  H7  H 0 1 N N N N N N 16.129 30.673 61.283 0.374  0.472  -0.918 H7  A1LZN 40 
A1LZN H8  H8  H 0 1 N N N N N N 15.625 29.159 63.108 1.536  2.079  -2.205 H8  A1LZN 41 
A1LZN H9  H9  H 0 1 N N N N N N 14.042 28.743 62.368 0.258  3.298  -1.997 H9  A1LZN 42 
A1LZN H10 H10 H 0 1 N N N N N N 17.956 29.862 57.866 1.256  -0.548 2.675  H10 A1LZN 43 
A1LZN H11 H11 H 0 1 N N N N N N 10.925 32.061 58.915 -3.498 1.055  -2.189 H11 A1LZN 44 
A1LZN H12 H12 H 0 1 N N N N N N 10.617 34.348 58.119 -5.185 -0.737 -2.128 H12 A1LZN 45 
A1LZN H13 H13 H 0 1 N N N N N N 14.758 35.096 58.769 -5.114 -0.657 2.136  H13 A1LZN 46 
A1LZN H14 H14 H 0 1 N N N N N N 20.177 27.113 59.368 3.825  -1.204 2.782  H14 A1LZN 47 
A1LZN H15 H15 H 0 1 N N N N N N 20.571 28.645 60.219 4.823  0.270  2.780  H15 A1LZN 48 
A1LZN H16 H16 H 0 1 N N N N N N 12.697 30.217 58.996 -2.501 2.997  0.715  H16 A1LZN 49 
A1LZN H17 H17 H 0 1 N N N N N N 12.549 30.774 60.697 -2.380 2.821  -1.052 H17 A1LZN 50 
A1LZN H18 H18 H 0 1 N N N N N N 14.954 27.295 60.900 2.406  3.558  -0.559 H18 A1LZN 51 
A1LZN H19 H19 H 0 1 N N N N N N 16.261 27.234 62.131 0.840  3.688  0.275  H19 A1LZN 52 
A1LZN H20 H20 H 0 1 N N N N N N 13.070 31.666 63.669 -2.387 2.260  -3.411 H20 A1LZN 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 
A1LZN N1  C19 SING N N 1  
A1LZN N1  C20 SING N N 2  
A1LZN N1  C21 SING N N 3  
A1LZN N2  N3  SING Y N 4  
A1LZN N2  C23 SING N N 5  
A1LZN N2  C25 SING Y N 6  
A1LZN N3  C26 DOUB Y N 7  
A1LZN C4  C13 SING N N 8  
A1LZN C4  F29 SING N N 9  
A1LZN C4  F30 SING N N 10 
A1LZN C4  F31 SING N N 11 
A1LZN C5  C21 SING N N 12 
A1LZN C5  O27 SING N N 13 
A1LZN C6  C7  DOUB Y N 14 
A1LZN C6  C17 SING Y N 15 
A1LZN C7  C8  SING Y N 16 
A1LZN C7  F32 SING N N 17 
A1LZN C8  C9  DOUB Y N 18 
A1LZN C9  C10 SING Y N 19 
A1LZN C9  F33 SING N N 20 
A1LZN C10 C17 DOUB Y N 21 
A1LZN C11 C12 DOUB Y N 22 
A1LZN C11 C16 SING Y N 23 
A1LZN C12 C13 SING Y N 24 
A1LZN C13 C14 DOUB Y N 25 
A1LZN C14 C15 SING Y N 26 
A1LZN C15 C16 DOUB Y N 27 
A1LZN C16 C19 SING N N 28 
A1LZN C17 C18 SING N N 29 
A1LZN C18 C26 SING N N 30 
A1LZN C20 C25 SING N N 31 
A1LZN C20 O28 DOUB N N 32 
A1LZN C21 C22 SING N N 33 
A1LZN C22 C23 SING N N 34 
A1LZN C24 C25 DOUB Y N 35 
A1LZN C24 C26 SING Y N 36 
A1LZN C5  H1  SING N N 37 
A1LZN C5  H2  SING N N 38 
A1LZN C6  H3  SING N N 39 
A1LZN C8  H4  SING N N 40 
A1LZN C10 H5  SING N N 41 
A1LZN C15 H6  SING N N 42 
A1LZN C21 H7  SING N N 43 
A1LZN C22 H8  SING N N 44 
A1LZN C22 H9  SING N N 45 
A1LZN C24 H10 SING N N 46 
A1LZN C11 H11 SING N N 47 
A1LZN C12 H12 SING N N 48 
A1LZN C14 H13 SING N N 49 
A1LZN C18 H14 SING N N 50 
A1LZN C18 H15 SING N N 51 
A1LZN C19 H16 SING N N 52 
A1LZN C19 H17 SING N N 53 
A1LZN C23 H18 SING N N 54 
A1LZN C23 H19 SING N N 55 
A1LZN O27 H20 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 
A1LZN InChI            InChI                1.06  "InChI=1S/C23H20F5N3O2/c24-17-7-15(8-18(25)10-17)9-19-11-21-22(33)30(20(13-32)5-6-31(21)29-19)12-14-1-3-16(4-2-14)23(26,27)28/h1-4,7-8,10-11,20,32H,5-6,9,12-13H2" 
A1LZN InChIKey         InChI                1.06  SZLZNFDCRGBJIA-UHFFFAOYSA-N                                                                                                                                        
A1LZN SMILES_CANONICAL CACTVS               3.385 "OC[C@H]1CCn2nc(Cc3cc(F)cc(F)c3)cc2C(=O)N1Cc4ccc(cc4)C(F)(F)F"                                                                                                     
A1LZN SMILES           CACTVS               3.385 "OC[CH]1CCn2nc(Cc3cc(F)cc(F)c3)cc2C(=O)N1Cc4ccc(cc4)C(F)(F)F"                                                                                                      
A1LZN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1CN2[C@H](CCn3c(cc(n3)Cc4cc(cc(c4)F)F)C2=O)CO)C(F)(F)F"                                                                                                   
A1LZN SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1CN2C(CCn3c(cc(n3)Cc4cc(cc(c4)F)F)C2=O)CO)C(F)(F)F"                                                                                                       
# 
_pdbx_chem_comp_identifier.comp_id           A1LZN 
_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        "(6~{R})-2-[[3,5-bis(fluoranyl)phenyl]methyl]-6-(hydroxymethyl)-5-[[4-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-6~{H}-pyrazolo[1,5-a][1,4]diazepin-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 
A1LZN "Create component" 2024-03-27 PDBJ 
A1LZN "Initial release"  2025-03-19 RCSB 
# 
