data_A1H5V
# 
_chem_comp.id                                    A1H5V 
_chem_comp.name                                  "5-chloranyl-2-ethoxy-4-fluoranyl-~{N}-[4-[[3-(methoxymethyl)-1-oxidanylidene-6,7-dihydro-5~{H}-pyrazolo[1,2-a][1,2]benzodiazepin-2-yl]amino]-2,2-dimethyl-4-oxidanylidene-butyl]benzamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C29 H34 Cl F N4 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-03-08 
_chem_comp.pdbx_modified_date                    2024-05-10 
_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                        573.055 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H5V 
_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        9EMA 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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 
A1H5V CL24 CL1 CL 0 0 N N N N N N 112.597 149.400 119.689 -5.966 -3.878 -0.960 CL24 A1H5V 1  
A1H5V C01  C1  C  0 1 N N N N N N 101.523 146.931 121.366 3.405  4.632  -1.842 C01  A1H5V 2  
A1H5V O02  O1  O  0 1 N N N N N N 101.633 146.492 120.037 3.585  3.484  -1.010 O02  A1H5V 3  
A1H5V C03  C2  C  0 1 N N N N N N 100.669 145.551 119.673 4.866  2.865  -1.144 C03  A1H5V 4  
A1H5V C04  C3  C  0 1 N N N N N N 101.084 144.938 118.334 4.946  1.672  -0.226 C04  A1H5V 5  
A1H5V C05  C4  C  0 1 N N N N N N 102.338 144.070 118.028 3.967  1.235  0.605  C05  A1H5V 6  
A1H5V N06  N1  N  0 1 N N N N N N 103.374 143.656 118.937 2.715  1.846  0.817  N06  A1H5V 7  
A1H5V C07  C5  C  0 1 N N N N N N 104.573 144.440 119.053 1.581  1.152  0.599  C07  A1H5V 8  
A1H5V C08  C6  C  0 1 N N N N N N 105.675 144.005 120.006 0.244  1.838  0.717  C08  A1H5V 9  
A1H5V C09  C7  C  0 1 N N N N N N 105.600 144.694 121.354 -0.872 0.833  0.423  C09  A1H5V 10 
A1H5V C10  C8  C  0 1 N N N N N N 106.718 144.164 122.251 -0.703 0.285  -0.996 C10  A1H5V 11 
A1H5V C11  C9  C  0 1 N N N N N N 104.257 144.380 122.006 -0.799 -0.319 1.426  C11  A1H5V 12 
A1H5V C12  C10 C  0 1 N N N N N N 105.714 146.210 121.173 -2.229 1.529  0.543  C12  A1H5V 13 
A1H5V N13  N2  N  0 1 N N N N N N 106.738 146.560 120.216 -3.298 0.567  0.261  N13  A1H5V 14 
A1H5V C14  C11 C  0 1 N N N N N N 108.030 147.024 120.655 -4.587 0.959  0.307  C14  A1H5V 15 
A1H5V C15  C12 C  0 1 Y N N N N N 109.098 147.396 119.637 -5.662 -0.009 0.023  C15  A1H5V 16 
A1H5V C16  C13 C  0 1 Y N N N N N 108.973 147.021 118.309 -7.003 0.396  0.065  C16  A1H5V 17 
A1H5V O17  O2  O  0 1 N N N N N N 107.860 146.298 117.874 -7.318 1.679  0.373  O17  A1H5V 18 
A1H5V C18  C14 C  0 1 N N N N N N 108.103 144.943 117.625 -8.705 2.019  0.397  C18  A1H5V 19 
A1H5V C19  C15 C  0 1 N N N N N N 108.175 144.744 116.117 -8.862 3.497  0.760  C19  A1H5V 20 
A1H5V C20  C16 C  0 1 Y N N N N N 109.947 147.380 117.400 -8.007 -0.520 -0.208 C20  A1H5V 21 
A1H5V C21  C17 C  0 1 Y N N N N N 111.053 148.097 117.815 -7.685 -1.828 -0.522 C21  A1H5V 22 
A1H5V C23  C18 C  0 1 Y N N N N N 111.179 148.471 119.139 -6.357 -2.233 -0.565 C23  A1H5V 23 
A1H5V C25  C19 C  0 1 Y N N N N N 110.204 148.117 120.050 -5.348 -1.334 -0.295 C25  A1H5V 24 
A1H5V O26  O3  O  0 1 N N N N N N 108.264 147.123 121.808 -4.863 2.110  0.584  O26  A1H5V 25 
A1H5V O27  O4  O  0 1 N N N N N N 104.695 145.419 118.402 1.636  -0.024 0.308  O27  A1H5V 26 
A1H5V C28  C20 C  0 1 N N N N N N 102.243 143.728 116.508 4.455  0.005  1.241  C28  A1H5V 27 
A1H5V N29  N3  N  0 1 N N N N N N 101.038 144.373 116.050 5.596  -0.304 0.607  N29  A1H5V 28 
A1H5V N30  N4  N  0 1 N N N N N N 100.401 145.032 117.059 6.016  0.833  -0.086 N30  A1H5V 29 
A1H5V C31  C21 C  0 1 N N N N N N 99.151  145.819 117.079 7.411  1.071  -0.424 C31  A1H5V 30 
A1H5V C32  C22 C  0 1 N N N N N N 97.930  144.964 116.776 7.835  0.346  -1.733 C32  A1H5V 31 
A1H5V C33  C23 C  0 1 N N N N N N 98.253  143.755 115.914 6.909  -0.877 -1.818 C33  A1H5V 32 
A1H5V C34  C24 C  0 1 Y N N N N N 100.367 144.426 114.723 6.215  -1.557 0.480  C34  A1H5V 33 
A1H5V C35  C25 C  0 1 Y N N N N N 99.037  144.127 114.636 6.953  -1.786 -0.637 C35  A1H5V 34 
A1H5V C36  C26 C  0 1 Y N N N N N 98.389  144.167 113.378 7.716  -2.948 -0.713 C36  A1H5V 35 
A1H5V C37  C27 C  0 1 Y N N N N N 99.120  144.509 112.241 7.631  -3.890 0.294  C37  A1H5V 36 
A1H5V C38  C28 C  0 1 Y N N N N N 100.484 144.809 112.337 6.799  -3.688 1.381  C38  A1H5V 37 
A1H5V C39  C29 C  0 1 Y N N N N N 101.124 144.772 113.569 6.091  -2.512 1.478  C39  A1H5V 38 
A1H5V O40  O5  O  0 1 N N N N N N 103.000 143.081 115.865 3.933  -0.607 2.156  O40  A1H5V 39 
A1H5V F22  F1  F  0 1 N N N N N N 112.005 148.432 116.907 -8.667 -2.717 -0.788 F22  A1H5V 40 
A1H5V H1   H1  H  0 1 N N N N N N 102.313 147.667 121.576 4.153  5.384  -1.591 H1   A1H5V 41 
A1H5V H2   H2  H  0 1 N N N N N N 100.538 147.397 121.518 3.516  4.344  -2.888 H2   A1H5V 42 
A1H5V H3   H3  H  0 1 N N N N N N 101.631 146.073 122.046 2.408  5.043  -1.682 H3   A1H5V 43 
A1H5V H4   H4  H  0 1 N N N N N N 99.690  146.041 119.571 5.008  2.541  -2.175 H4   A1H5V 44 
A1H5V H5   H5  H  0 1 N N N N N N 100.607 144.765 120.440 5.645  3.581  -0.878 H5   A1H5V 45 
A1H5V H6   H6  H  0 1 N N N N N N 103.260 142.827 119.485 2.670  2.767  1.120  H6   A1H5V 46 
A1H5V H7   H7  H  0 1 N N N N N N 105.594 142.919 120.163 0.124  2.228  1.728  H7   A1H5V 47 
A1H5V H8   H8  H  0 1 N N N N N N 106.647 144.238 119.547 0.192  2.659  0.002  H8   A1H5V 48 
A1H5V H9   H9  H  0 1 N N N N N N 106.669 144.661 123.231 0.264  -0.211 -1.081 H9   A1H5V 49 
A1H5V H10  H10 H  0 1 N N N N N N 106.598 143.079 122.383 -1.498 -0.430 -1.206 H10  A1H5V 50 
A1H5V H11  H11 H  0 1 N N N N N N 107.692 144.371 121.784 -0.756 1.106  -1.711 H11  A1H5V 51 
A1H5V H12  H12 H  0 1 N N N N N N 104.199 144.878 122.985 -0.919 0.071  2.437  H12  A1H5V 52 
A1H5V H13  H13 H  0 1 N N N N N N 103.443 144.742 121.361 -1.594 -1.035 1.217  H13  A1H5V 53 
A1H5V H14  H14 H  0 1 N N N N N N 104.161 143.293 122.142 0.168  -0.815 1.341  H14  A1H5V 54 
A1H5V H15  H15 H  0 1 N N N N N N 105.962 146.667 122.143 -2.349 1.919  1.553  H15  A1H5V 55 
A1H5V H16  H16 H  0 1 N N N N N N 104.748 146.600 120.820 -2.281 2.350  -0.172 H16  A1H5V 56 
A1H5V H17  H17 H  0 1 N N N N N N 106.548 146.479 119.237 -3.078 -0.352 0.040  H17  A1H5V 57 
A1H5V H18  H18 H  0 1 N N N N N N 107.287 144.335 118.043 -9.141 1.839  -0.586 H18  A1H5V 58 
A1H5V H19  H19 H  0 1 N N N N N N 109.056 144.644 118.086 -9.217 1.407  1.139  H19  A1H5V 59 
A1H5V H20  H20 H  0 1 N N N N N N 108.366 143.684 115.895 -9.921 3.757  0.778  H20  A1H5V 60 
A1H5V H21  H21 H  0 1 N N N N N N 107.221 145.048 115.661 -8.427 3.678  1.742  H21  A1H5V 61 
A1H5V H22  H22 H  0 1 N N N N N N 108.990 145.357 115.705 -8.351 4.110  0.017  H22  A1H5V 62 
A1H5V H23  H23 H  0 1 N N N N N N 109.845 147.100 116.362 -9.042 -0.211 -0.177 H23  A1H5V 63 
A1H5V H24  H24 H  0 1 N N N N N N 110.305 148.403 121.086 -4.317 -1.651 -0.333 H24  A1H5V 64 
A1H5V H25  H25 H  0 1 N N N N N N 99.222  146.616 116.324 7.566  2.142  -0.548 H25  A1H5V 65 
A1H5V H26  H26 H  0 1 N N N N N N 99.031  146.268 118.076 8.037  0.715  0.393  H26  A1H5V 66 
A1H5V H27  H27 H  0 1 N N N N N N 97.190  145.584 116.248 7.684  0.997  -2.594 H27  A1H5V 67 
A1H5V H28  H28 H  0 1 N N N N N N 97.503  144.613 117.727 8.877  0.033  -1.673 H28  A1H5V 68 
A1H5V H29  H29 H  0 1 N N N N N N 97.310  143.270 115.620 5.885  -0.524 -1.942 H29  A1H5V 69 
A1H5V H30  H30 H  0 1 N N N N N N 98.858  143.052 116.506 7.182  -1.453 -2.702 H30  A1H5V 70 
A1H5V H31  H31 H  0 1 N N N N N N 97.337  143.935 113.300 8.372  -3.113 -1.556 H31  A1H5V 71 
A1H5V H32  H32 H  0 1 N N N N N N 98.630  144.543 111.279 8.219  -4.794 0.232  H32  A1H5V 72 
A1H5V H33  H33 H  0 1 N N N N N N 101.041 145.070 111.449 6.708  -4.447 2.144  H33  A1H5V 73 
A1H5V H34  H34 H  0 1 N N N N N N 102.176 145.001 113.650 5.443  -2.330 2.322  H34  A1H5V 74 
# 
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 
A1H5V C37 C38  DOUB Y N 1  
A1H5V C37 C36  SING Y N 2  
A1H5V C38 C39  SING Y N 3  
A1H5V C36 C35  DOUB Y N 4  
A1H5V C39 C34  DOUB Y N 5  
A1H5V C35 C34  SING Y N 6  
A1H5V C35 C33  SING N N 7  
A1H5V C34 N29  SING N N 8  
A1H5V O40 C28  DOUB N N 9  
A1H5V C33 C32  SING N N 10 
A1H5V N29 C28  SING N N 11 
A1H5V N29 N30  SING N N 12 
A1H5V C19 C18  SING N N 13 
A1H5V C28 C05  SING N N 14 
A1H5V C32 C31  SING N N 15 
A1H5V F22 C21  SING N N 16 
A1H5V N30 C31  SING N N 17 
A1H5V N30 C04  SING N N 18 
A1H5V C20 C21  DOUB Y N 19 
A1H5V C20 C16  SING Y N 20 
A1H5V C18 O17  SING N N 21 
A1H5V C21 C23  SING Y N 22 
A1H5V O17 C16  SING N N 23 
A1H5V C05 C04  DOUB N N 24 
A1H5V C05 N06  SING N N 25 
A1H5V C16 C15  DOUB Y N 26 
A1H5V C04 C03  SING N N 27 
A1H5V O27 C07  DOUB N N 28 
A1H5V N06 C07  SING N N 29 
A1H5V C07 C08  SING N N 30 
A1H5V C23 CL24 SING N N 31 
A1H5V C23 C25  DOUB Y N 32 
A1H5V C15 C25  SING Y N 33 
A1H5V C15 C14  SING N N 34 
A1H5V C03 O02  SING N N 35 
A1H5V C08 C09  SING N N 36 
A1H5V O02 C01  SING N N 37 
A1H5V N13 C14  SING N N 38 
A1H5V N13 C12  SING N N 39 
A1H5V C14 O26  DOUB N N 40 
A1H5V C12 C09  SING N N 41 
A1H5V C09 C11  SING N N 42 
A1H5V C09 C10  SING N N 43 
A1H5V C01 H1   SING N N 44 
A1H5V C01 H2   SING N N 45 
A1H5V C01 H3   SING N N 46 
A1H5V C03 H4   SING N N 47 
A1H5V C03 H5   SING N N 48 
A1H5V N06 H6   SING N N 49 
A1H5V C08 H7   SING N N 50 
A1H5V C08 H8   SING N N 51 
A1H5V C10 H9   SING N N 52 
A1H5V C10 H10  SING N N 53 
A1H5V C10 H11  SING N N 54 
A1H5V C11 H12  SING N N 55 
A1H5V C11 H13  SING N N 56 
A1H5V C11 H14  SING N N 57 
A1H5V C12 H15  SING N N 58 
A1H5V C12 H16  SING N N 59 
A1H5V N13 H17  SING N N 60 
A1H5V C18 H18  SING N N 61 
A1H5V C18 H19  SING N N 62 
A1H5V C19 H20  SING N N 63 
A1H5V C19 H21  SING N N 64 
A1H5V C19 H22  SING N N 65 
A1H5V C20 H23  SING N N 66 
A1H5V C25 H24  SING N N 67 
A1H5V C31 H25  SING N N 68 
A1H5V C31 H26  SING N N 69 
A1H5V C32 H27  SING N N 70 
A1H5V C32 H28  SING N N 71 
A1H5V C33 H29  SING N N 72 
A1H5V C33 H30  SING N N 73 
A1H5V C36 H31  SING N N 74 
A1H5V C37 H32  SING N N 75 
A1H5V C38 H33  SING N N 76 
A1H5V C39 H34  SING N N 77 
# 
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 
A1H5V InChI            InChI                1.06  "InChI=1S/C29H34ClFN4O5/c1-5-40-24-14-21(31)20(30)13-19(24)27(37)32-17-29(2,3)15-25(36)33-26-23(16-39-4)34-12-8-10-18-9-6-7-11-22(18)35(34)28(26)38/h6-7,9,11,13-14H,5,8,10,12,15-17H2,1-4H3,(H,32,37)(H,33,36)" 
A1H5V InChIKey         InChI                1.06  VYCOZEBCSAQCES-UHFFFAOYSA-N                                                                                                                                                                                      
A1H5V SMILES_CANONICAL CACTVS               3.385 "CCOc1cc(F)c(Cl)cc1C(=O)NCC(C)(C)CC(=O)NC2=C(COC)N3CCCc4ccccc4N3C2=O"                                                                                                                                            
A1H5V SMILES           CACTVS               3.385 "CCOc1cc(F)c(Cl)cc1C(=O)NCC(C)(C)CC(=O)NC2=C(COC)N3CCCc4ccccc4N3C2=O"                                                                                                                                            
A1H5V SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCOc1cc(c(cc1C(=O)NCC(C)(C)CC(=O)NC2=C(N3CCCc4ccccc4N3C2=O)COC)Cl)F"                                                                                                                                            
A1H5V SMILES           "OpenEye OEToolkits" 2.0.7 "CCOc1cc(c(cc1C(=O)NCC(C)(C)CC(=O)NC2=C(N3CCCc4ccccc4N3C2=O)COC)Cl)F"                                                                                                                                            
# 
_pdbx_chem_comp_identifier.comp_id           A1H5V 
_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        "5-chloranyl-2-ethoxy-4-fluoranyl-~{N}-[4-[[3-(methoxymethyl)-1-oxidanylidene-6,7-dihydro-5~{H}-pyrazolo[1,2-a][1,2]benzodiazepin-2-yl]amino]-2,2-dimethyl-4-oxidanylidene-butyl]benzamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1H5V "Create component" 2024-03-08 PDBE 
A1H5V "Initial release"  2024-05-15 RCSB 
# 
