data_A1H35
# 
_chem_comp.id                                    A1H35 
_chem_comp.name                                  "[6-[[2,2-bis(fluoranyl)-1$l^{4},3-diaza-2$l^{4}-boratricyclo[7.3.0.0^{3,7}]dodeca-1(12),4,6,8,10-pentaen-8-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C28 H32 B F2 N7 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2024-02-12 
_chem_comp.pdbx_modified_date                    2025-02-07 
_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                        531.408 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H35 
_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        8RVF 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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 
A1H35 N1  N1  N 0 1 N N N N N N 125.439 20.990 -5.261  -0.746  -1.253 0.534  N1  A1H35 1  
A1H35 C7  C1  C 0 1 N N N N N N 127.992 18.744 -4.808  2.272   -2.725 -0.354 C7  A1H35 2  
A1H35 C8  C2  C 0 1 N N N N N N 127.336 20.100 -5.135  1.161   -1.723 -0.043 C8  A1H35 3  
A1H35 N2  N2  N 0 1 N N N N N N 123.358 20.891 -6.128  -2.759  -0.254 -0.096 N2  A1H35 4  
A1H35 C9  C3  C 0 1 N N N N N N 128.737 20.665 -5.438  2.143   -0.603 -0.384 C9  A1H35 5  
A1H35 C1  C4  C 0 1 N N N N N N 132.995 20.250 -1.568  8.021   -1.951 1.548  C1  A1H35 6  
A1H35 C5  C5  C 0 1 N N N N N N 130.671 18.851 -5.040  4.463   -1.535 -0.972 C5  A1H35 7  
A1H35 C6  C6  C 0 1 N N N N N N 129.329 19.496 -4.616  3.264   -1.595 -0.023 C6  A1H35 8  
A1H35 N3  N3  N 0 1 Y N N N N N 119.847 21.116 -10.349 -7.205  -0.033 -0.826 N3  A1H35 9  
A1H35 C4  C7  C 0 1 N N N N N N 131.737 19.892 -4.944  5.430   -0.483 -0.494 C4  A1H35 10 
A1H35 C3  C8  C 0 1 N N N N N N 132.343 20.159 -3.716  6.497   -0.881 0.310  C3  A1H35 11 
A1H35 C2  C9  C 0 1 N N N N N N 132.183 19.571 -2.440  6.877   -2.144 0.796  C2  A1H35 12 
A1H35 N4  N4  N 0 1 Y N N N N N 117.768 21.170 -11.030 -7.868  1.424  0.604  N4  A1H35 13 
A1H35 O   O1  O 0 1 N N N N N N 123.655 21.127 -3.926  -2.047  -0.219 2.007  O   A1H35 14 
A1H35 C12 C10 C 0 1 N N N N N N 124.127 20.929 -5.033  -1.858  -0.563 0.857  C12 A1H35 15 
A1H35 C23 C11 C 0 1 N N N N N N 123.540 21.156 -7.560  -2.889  -0.488 -1.545 C23 A1H35 16 
A1H35 C14 C12 C 0 1 N N N N N N 122.004 21.164 -7.714  -4.398  -0.377 -1.363 C14 A1H35 17 
A1H35 C17 C13 C 0 1 N N N N N N 121.344 20.106 -8.619  -5.294  -1.608 -1.265 C17 A1H35 18 
A1H35 C16 C14 C 0 1 N N N N N N 121.084 21.238 -9.636  -6.416  -0.728 -1.847 C16 A1H35 19 
A1H35 N5  N5  N 0 1 Y N N N N N 119.857 20.482 -11.534 -8.408  -0.472 -0.250 N5  A1H35 20 
A1H35 C19 C15 C 0 1 Y N N N N N 118.575 20.520 -11.917 -8.771  0.444  0.609  C19 A1H35 21 
A1H35 C20 C16 C 0 1 N N N N N N 118.136 19.912 -13.195 -10.012 0.400  1.464  C20 A1H35 22 
A1H35 C22 C17 C 0 1 N N N N N N 119.138 19.800 -14.320 -10.161 1.470  2.547  C22 A1H35 23 
A1H35 C21 C18 C 0 1 N N N N N N 118.711 18.579 -13.599 -11.030 1.529  1.288  C21 A1H35 24 
A1H35 C18 C19 C 0 1 Y N N N N N 118.605 21.524 -10.060 -6.918  1.147  -0.251 C18 A1H35 25 
A1H35 C15 C20 C 0 1 N N N N N N 121.249 22.261 -8.500  -5.310  0.145  -2.470 C15 A1H35 26 
A1H35 C13 C21 C 0 1 N N N N N N 121.899 20.990 -6.181  -4.047  0.459  -0.142 C13 A1H35 27 
A1H35 C10 C22 C 0 1 N N N N N N 126.384 20.825 -4.158  0.420   -1.749 1.295  C10 A1H35 28 
A1H35 C11 C23 C 0 1 N N N N N N 126.214 20.163 -6.192  -0.209  -1.821 -0.720 C11 A1H35 29 
A1H35 C   C24 C 0 1 N N N N N N 133.640 21.243 -2.300  8.314   -0.600 1.517  C   A1H35 30 
A1H35 N   N6  N 1 1 N N N N N N 133.258 21.200 -3.586  7.403   0.025  0.783  N   A1H35 31 
A1H35 C24 C25 C 0 1 Y N N N N N 132.063 20.656 -6.077  5.204   0.842  -0.867 C24 A1H35 32 
A1H35 N6  N7  N 0 1 Y N N N N N 132.970 21.707 -5.983  6.042   1.842  -0.464 N6  A1H35 33 
A1H35 B   B1  B 0 1 N N N N N N 133.719 22.150 -4.712  7.228   1.485  0.411  B   A1H35 34 
A1H35 F1  F1  F 0 1 N N N N N N 133.396 23.457 -4.394  7.126   2.205  1.572  F1  A1H35 35 
A1H35 F   F2  F 0 1 N N N N N N 135.087 22.045 -4.902  8.365   1.894  -0.234 F   A1H35 36 
A1H35 C27 C26 C 0 1 Y N N N N N 133.045 22.294 -7.211  5.613   3.001  -0.947 C27 A1H35 37 
A1H35 C26 C27 C 0 1 Y N N N N N 132.228 21.644 -8.097  4.466   2.786  -1.689 C26 A1H35 38 
A1H35 C25 C28 C 0 1 Y N N N N N 131.608 20.600 -7.400  4.195   1.431  -1.648 C25 A1H35 39 
A1H35 H6  H1  H 0 1 N N N N N N 127.989 18.023 -5.639  2.314   -3.562 0.342  H6  A1H35 40 
A1H35 H7  H2  H 0 1 N N N N N N 127.607 18.258 -3.899  2.297   -3.039 -1.398 H7  A1H35 41 
A1H35 H8  H3  H 0 1 N N N N N N 129.011 20.659 -6.503  2.132   -0.318 -1.436 H8  A1H35 42 
A1H35 H9  H4  H 0 1 N N N N N N 128.928 21.663 -5.016  2.081   0.253  0.288  H9  A1H35 43 
A1H35 H1  H5  H 0 1 N N N N N N 133.112 20.052 -0.513  8.580   -2.715 2.069  H1  A1H35 44 
A1H35 H4  H6  H 0 1 N N N N N N 130.599 18.486 -6.075  4.960   -2.505 -0.990 H4  A1H35 45 
A1H35 H3  H7  H 0 1 N N N N N N 130.909 18.011 -4.371  4.119   -1.284 -1.976 H3  A1H35 46 
A1H35 H5  H8  H 0 1 N N N N N N 129.407 19.810 -3.565  3.554   -1.563 1.027  H5  A1H35 47 
A1H35 H2  H9  H 0 1 N N N N N N 131.539 18.739 -2.197  6.373   -3.082 0.617  H2  A1H35 48 
A1H35 H28 H10 H 0 1 N N N N N N 124.048 20.350 -8.111  -2.465  0.309  -2.154 H28 A1H35 49 
A1H35 H27 H11 H 0 1 N N N N N N 124.025 22.117 -7.787  -2.559  -1.479 -1.857 H27 A1H35 50 
A1H35 H20 H12 H 0 1 N N N N N N 120.436 19.647 -8.201  -4.992  -2.423 -1.923 H20 A1H35 51 
A1H35 H19 H13 H 0 1 N N N N N N 122.024 19.317 -8.974  -5.479  -1.935 -0.242 H19 A1H35 52 
A1H35 H18 H14 H 0 1 N N N N N N 121.935 21.314 -10.328 -7.035  -1.240 -2.584 H18 A1H35 53 
A1H35 H22 H15 H 0 1 N N N N N N 117.094 20.099 -13.495 -10.397 -0.596 1.683  H22 A1H35 54 
A1H35 H25 H16 H 0 1 N N N N N N 120.159 20.187 -14.186 -10.645 1.178  3.479  H25 A1H35 55 
A1H35 H26 H17 H 0 1 N N N N N N 118.817 19.964 -15.359 -9.362  2.205  2.642  H26 A1H35 56 
A1H35 H23 H18 H 0 1 N N N N N N 119.416 18.062 -12.932 -10.802 2.303  0.555  H23 A1H35 57 
A1H35 H24 H19 H 0 1 N N N N N N 118.074 17.838 -14.105 -12.085 1.276  1.393  H24 A1H35 58 
A1H35 H21 H20 H 0 1 N N N N N N 118.324 22.063 -9.167  -6.054  1.761  -0.460 H21 A1H35 59 
A1H35 H17 H21 H 0 1 N N N N N N 120.306 22.590 -8.038  -5.508  1.215  -2.405 H17 A1H35 60 
A1H35 H16 H22 H 0 1 N N N N N N 121.857 23.140 -8.759  -5.012  -0.172 -3.469 H16 A1H35 61 
A1H35 H15 H23 H 0 1 N N N N N N 121.370 20.080 -5.862  -4.686  0.259  0.718  H15 A1H35 62 
A1H35 H14 H24 H 0 1 N N N N N N 121.483 21.860 -5.652  -3.948  1.523  -0.357 H14 A1H35 63 
A1H35 H11 H25 H 0 1 N N N N N N 126.015 20.198 -3.333  0.802   -1.035 2.025  H11 A1H35 64 
A1H35 H10 H26 H 0 1 N N N N N N 126.780 21.768 -3.753  0.287   -2.750 1.706  H10 A1H35 65 
A1H35 H13 H27 H 0 1 N N N N N N 125.756 19.191 -6.428  -0.531  -2.843 -0.918 H13 A1H35 66 
A1H35 H12 H28 H 0 1 N N N N N N 126.496 20.671 -7.126  -0.322  -1.163 -1.582 H12 A1H35 67 
A1H35 H   H29 H 0 1 N N N N N N 134.348 21.949 -1.891  9.151   -0.130 2.011  H   A1H35 68 
A1H35 H31 H30 H 0 1 N N N N N N 133.660 23.149 -7.451  6.084   3.960  -0.786 H31 A1H35 69 
A1H35 H30 H31 H 0 1 N N N N N N 132.088 21.891 -9.139  3.889   3.539  -2.205 H30 A1H35 70 
A1H35 H29 H32 H 0 1 N N N N N N 130.909 19.885 -7.807  3.369   0.924  -2.124 H29 A1H35 71 
# 
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 
A1H35 F   B   SING N N 1  
A1H35 F1  B   SING N N 2  
A1H35 B   N   SING N N 3  
A1H35 N   C   DOUB N N 4  
A1H35 C   C1  SING N N 5  
A1H35 C1  C2  DOUB N N 6  
A1H35 C2  C3  SING N N 7  
A1H35 N   C3  SING N N 8  
A1H35 C3  C4  DOUB N N 9  
A1H35 C4  C5  SING N N 10 
A1H35 C5  C6  SING N N 11 
A1H35 C6  C7  SING N N 12 
A1H35 C7  C8  SING N N 13 
A1H35 C9  C8  SING N N 14 
A1H35 C6  C9  SING N N 15 
A1H35 C8  C10 SING N N 16 
A1H35 C10 N1  SING N N 17 
A1H35 C11 N1  SING N N 18 
A1H35 C8  C11 SING N N 19 
A1H35 N1  C12 SING N N 20 
A1H35 C12 O   DOUB N N 21 
A1H35 N2  C12 SING N N 22 
A1H35 N2  C13 SING N N 23 
A1H35 C13 C14 SING N N 24 
A1H35 C14 C15 SING N N 25 
A1H35 C15 C16 SING N N 26 
A1H35 C16 C17 SING N N 27 
A1H35 C17 C14 SING N N 28 
A1H35 N3  C16 SING N N 29 
A1H35 N3  C18 SING Y N 30 
A1H35 C18 N4  DOUB Y N 31 
A1H35 N4  C19 SING Y N 32 
A1H35 C19 N5  DOUB Y N 33 
A1H35 N5  N3  SING Y N 34 
A1H35 C20 C19 SING N N 35 
A1H35 C20 C21 SING N N 36 
A1H35 C21 C22 SING N N 37 
A1H35 C22 C20 SING N N 38 
A1H35 C14 C23 SING N N 39 
A1H35 C23 N2  SING N N 40 
A1H35 C24 C4  SING N N 41 
A1H35 C24 C25 DOUB Y N 42 
A1H35 C25 C26 SING Y N 43 
A1H35 C26 C27 DOUB Y N 44 
A1H35 C27 N6  SING Y N 45 
A1H35 B   N6  SING N N 46 
A1H35 N6  C24 SING Y N 47 
A1H35 C7  H6  SING N N 48 
A1H35 C7  H7  SING N N 49 
A1H35 C9  H8  SING N N 50 
A1H35 C9  H9  SING N N 51 
A1H35 C1  H1  SING N N 52 
A1H35 C5  H4  SING N N 53 
A1H35 C5  H3  SING N N 54 
A1H35 C6  H5  SING N N 55 
A1H35 C2  H2  SING N N 56 
A1H35 C23 H28 SING N N 57 
A1H35 C23 H27 SING N N 58 
A1H35 C17 H20 SING N N 59 
A1H35 C17 H19 SING N N 60 
A1H35 C16 H18 SING N N 61 
A1H35 C20 H22 SING N N 62 
A1H35 C22 H25 SING N N 63 
A1H35 C22 H26 SING N N 64 
A1H35 C21 H23 SING N N 65 
A1H35 C21 H24 SING N N 66 
A1H35 C18 H21 SING N N 67 
A1H35 C15 H17 SING N N 68 
A1H35 C15 H16 SING N N 69 
A1H35 C13 H15 SING N N 70 
A1H35 C13 H14 SING N N 71 
A1H35 C10 H11 SING N N 72 
A1H35 C10 H10 SING N N 73 
A1H35 C11 H13 SING N N 74 
A1H35 C11 H12 SING N N 75 
A1H35 C   H   SING N N 76 
A1H35 C27 H31 SING N N 77 
A1H35 C26 H30 SING N N 78 
A1H35 C25 H29 SING N N 79 
# 
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 
A1H35 InChI            InChI                1.06  "InChI=1S/C28H32BF2N7O/c30-29(31)36-7-1-3-23(36)22(24-4-2-8-37(24)29)9-19-10-27(11-19)14-34(15-27)26(39)35-16-28(17-35)12-21(13-28)38-18-32-25(33-38)20-5-6-20/h1-4,7-8,18-21H,5-6,9-17H2/q+1" 
A1H35 InChIKey         InChI                1.06  PYTQGHQFGJMRKP-UHFFFAOYSA-N                                                                                                                                                                    
A1H35 SMILES_CANONICAL CACTVS               3.385 "F[B]1(F)n2cccc2C(=C3C=CC=[N+]13)CC4CC5(C4)CN(C5)C(=O)N6CC7(CC(C7)n8cnc(n8)C9CC9)C6"                                                                                                           
A1H35 SMILES           CACTVS               3.385 "F[B]1(F)n2cccc2C(=C3C=CC=[N+]13)CC4CC5(C4)CN(C5)C(=O)N6CC7(CC(C7)n8cnc(n8)C9CC9)C6"                                                                                                           
A1H35 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "B1(n2cccc2C(=C3[N+]1=CC=C3)CC4CC5(C4)CN(C5)C(=O)N6CC7(C6)CC(C7)n8cnc(n8)C9CC9)(F)F"                                                                                                           
A1H35 SMILES           "OpenEye OEToolkits" 2.0.7 "B1(n2cccc2C(=C3[N+]1=CC=C3)CC4CC5(C4)CN(C5)C(=O)N6CC7(C6)CC(C7)n8cnc(n8)C9CC9)(F)F"                                                                                                           
# 
_pdbx_chem_comp_identifier.comp_id           A1H35 
_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-[[2,2-bis(fluoranyl)-3-aza-1-azonia-2$l^{4}-boratricyclo[7.3.0.0^{3,7}]dodeca-1(12),4,6,8,10-pentaen-8-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1H35 "Create component" 2024-02-13 EBI  
A1H35 "Initial release"  2025-02-12 RCSB 
# 
