data_A1AVF
# 
_chem_comp.id                                    A1AVF 
_chem_comp.name                                  "(1R,5R)-2-({5-fluoro-2-[(5-{7-[(1-methylcyclopropyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl}-1,2,4-triazin-6-yl)oxy]phenyl}methyl)-2-azabicyclo[3.1.0]hexan-3-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C27 H33 F N6 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-06-14 
_chem_comp.pdbx_modified_date                    2025-01-10 
_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                        492.588 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AVF 
_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        9C93 
_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 
A1AVF N6  N1  N 0 1 Y N N N N N -16.506 -16.206 -25.036 -1.849 3.503  -1.732 N6  A1AVF 1  
A1AVF C18 C1  C 0 1 Y N N N N N -14.098 -15.658 -21.725 -3.333 0.823  0.773  C18 A1AVF 2  
A1AVF N5  N2  N 0 1 Y N N N N N -15.772 -16.017 -23.929 -2.308 2.647  -0.888 N5  A1AVF 3  
A1AVF C13 C2  C 0 1 N N N N N N -14.462 -8.474  -24.488 5.081  0.749  -0.057 C13 A1AVF 4  
A1AVF C12 C3  C 0 1 N N N N N N -14.265 -9.749  -23.648 3.889  1.399  0.653  C12 A1AVF 5  
A1AVF C17 C4  C 0 1 N N N N N N -13.325 -6.701  -25.791 6.479  -1.227 -0.097 C17 A1AVF 6  
A1AVF C16 C5  C 0 1 N N N N N N -12.245 -10.278 -24.957 2.833  -0.914 0.786  C16 A1AVF 7  
A1AVF C15 C6  C 0 1 N N N N N N -12.451 -9.000  -25.794 4.075  -1.456 0.070  C15 A1AVF 8  
A1AVF C11 C7  C 0 1 N N N N N N -14.483 -11.531 -25.484 2.000  0.767  -0.961 C11 A1AVF 9  
A1AVF C10 C8  C 0 1 N N N N N N -13.576 -10.861 -24.440 2.643  0.553  0.409  C10 A1AVF 10 
A1AVF C22 C9  C 0 1 Y N N N N N -14.981 -16.904 -19.837 -5.168 1.562  2.128  C22 A1AVF 11 
A1AVF N2  N3  N 0 1 Y N N N N N -15.706 -14.157 -25.977 0.252  2.574  -1.665 N2  A1AVF 12 
A1AVF C1  C10 C 0 1 Y N N N N N -16.448 -15.282 -26.012 -0.591 3.481  -2.125 C1  A1AVF 13 
A1AVF C4  C11 C 0 1 Y N N N N N -14.994 -14.918 -23.839 -1.519 1.711  -0.387 C4  A1AVF 14 
A1AVF C19 C12 C 0 1 Y N N N N N -12.852 -16.319 -21.607 -4.213 0.110  -0.029 C19 A1AVF 15 
A1AVF C20 C13 C 0 1 Y N N N N N -12.663 -17.286 -20.603 -5.566 0.123  0.250  C20 A1AVF 16 
A1AVF C21 C14 C 0 1 Y N N N N N -13.739 -17.567 -19.734 -6.044 0.849  1.328  C21 A1AVF 17 
A1AVF C3  C15 C 0 1 Y N N N N N -14.972 -13.945 -24.864 -0.175 1.668  -0.791 C3  A1AVF 18 
A1AVF C23 C16 C 0 1 Y N N N N N -15.160 -15.939 -20.844 -3.814 1.550  1.853  C23 A1AVF 19 
A1AVF C25 C17 C 0 1 N N N N N N -11.742 -15.990 -22.588 -3.692 -0.679 -1.202 C25 A1AVF 20 
A1AVF C27 C18 C 0 1 N N N N N N -14.113 -5.620  -25.067 7.682  -0.486 0.490  C27 A1AVF 21 
A1AVF C28 C19 C 0 1 N N N N N N -14.771 -4.550  -25.903 9.076  -0.959 0.071  C28 A1AVF 22 
A1AVF C29 C20 C 0 1 N N N N N N -15.618 -5.596  -25.222 8.523  0.364  -0.465 C29 A1AVF 23 
A1AVF C30 C21 C 0 1 N N N N N N -13.502 -5.207  -23.736 7.510  0.022  1.923  C30 A1AVF 24 
A1AVF C31 C22 C 0 1 N N N N N N -12.119 -15.655 -25.044 -3.876 -3.087 -0.660 C31 A1AVF 25 
A1AVF C33 C23 C 0 1 N N R N N N -12.678 -17.714 -24.158 -1.780 -2.156 -0.287 C33 A1AVF 26 
A1AVF C34 C24 C 0 1 N N R N N N -12.983 -17.780 -25.624 -1.637 -3.635 0.109  C34 A1AVF 27 
A1AVF C35 C25 C 0 1 N N N N N N -12.658 -16.436 -26.256 -3.036 -4.226 -0.141 C35 A1AVF 28 
A1AVF C36 C26 C 0 1 N N N N N N -11.816 -18.567 -25.064 -0.856 -3.070 -1.093 C36 A1AVF 29 
A1AVF C9  C27 C 0 1 N N N N N N -13.482 -12.196 -23.680 1.350  1.173  0.940  C9  A1AVF 30 
A1AVF F24 F1  F 0 1 N N N N N N -13.587 -18.479 -18.769 -7.368 0.861  1.599  F24 A1AVF 31 
A1AVF N14 N4  N 0 1 N N N N N N -13.166 -7.958  -25.003 5.239  -0.631 0.418  N14 A1AVF 32 
A1AVF N26 N5  N 0 1 N N N N N N -12.140 -16.418 -23.932 -3.159 -1.960 -0.732 N26 A1AVF 33 
A1AVF N8  N6  N 0 1 N N N N N N -14.152 -12.778 -24.830 0.686  0.703  -0.291 N8  A1AVF 34 
A1AVF O32 O1  O 0 1 N N N N N N -11.579 -14.550 -25.127 -5.044 -3.181 -0.974 O32 A1AVF 35 
A1AVF O7  O2  O 0 1 N N N N N N -14.245 -14.714 -22.700 -2.001 0.806  0.503  O7  A1AVF 36 
A1AVF H1  H1  H 0 1 N N N N N N -14.931 -7.701  -23.861 4.906  0.745  -1.133 H1  A1AVF 37 
A1AVF H2  H2  H 0 1 N N N N N N -15.119 -8.704  -25.339 5.987  1.314  0.161  H2  A1AVF 38 
A1AVF H3  H3  H 0 1 N N N N N N -13.648 -9.504  -22.771 4.088  1.456  1.723  H3  A1AVF 39 
A1AVF H4  H4  H 0 1 N N N N N N -15.249 -10.109 -23.314 3.733  2.403  0.258  H4  A1AVF 40 
A1AVF H5  H5  H 0 1 N N N N N N -13.848 -6.943  -26.728 6.497  -1.146 -1.183 H5  A1AVF 41 
A1AVF H6  H6  H 0 1 N N N N N N -12.324 -6.306  -26.020 6.524  -2.278 0.191  H6  A1AVF 42 
A1AVF H7  H7  H 0 1 N N N N N N -11.747 -11.034 -25.582 1.957  -1.485 0.481  H7  A1AVF 43 
A1AVF H8  H8  H 0 1 N N N N N N -11.606 -10.037 -24.095 2.967  -0.998 1.865  H8  A1AVF 44 
A1AVF H9  H9  H 0 1 N N N N N N -13.045 -9.246  -26.687 4.253  -2.486 0.381  H9  A1AVF 45 
A1AVF H10 H10 H 0 1 N N N N N N -11.470 -8.609  -26.102 3.916  -1.424 -1.008 H10 A1AVF 46 
A1AVF H11 H11 H 0 1 N N N N N N -14.135 -11.446 -26.524 2.218  1.743  -1.396 H11 A1AVF 47 
A1AVF H12 H12 H 0 1 N N N N N N -15.544 -11.245 -25.428 2.174  -0.054 -1.657 H12 A1AVF 48 
A1AVF H13 H13 H 0 1 N N N N N N -15.783 -17.135 -19.152 -5.542 2.127  2.969  H13 A1AVF 49 
A1AVF H14 H14 H 0 1 N N N N N N -17.044 -15.456 -26.895 -0.244 4.218  -2.835 H14 A1AVF 50 
A1AVF H15 H15 H 0 1 N N N N N N -11.719 -17.800 -20.500 -6.251 -0.432 -0.374 H15 A1AVF 51 
A1AVF H16 H16 H 0 1 N N N N N N -16.102 -15.419 -20.941 -3.131 2.105  2.478  H16 A1AVF 52 
A1AVF H17 H17 H 0 1 N N N N N N -10.822 -16.516 -22.292 -4.504 -0.860 -1.907 H17 A1AVF 53 
A1AVF H18 H18 H 0 1 N N N N N N -11.560 -14.905 -22.587 -2.901 -0.116 -1.697 H18 A1AVF 54 
A1AVF H19 H19 H 0 1 N N N N N N -14.659 -4.561  -26.997 9.870  -0.908 0.816  H19 A1AVF 55 
A1AVF H20 H20 H 0 1 N N N N N N -14.791 -3.509  -25.547 9.135  -1.798 -0.623 H20 A1AVF 56 
A1AVF H21 H21 H 0 1 N N N N N N -16.255 -5.319  -24.369 8.219  0.395  -1.511 H21 A1AVF 57 
A1AVF H22 H22 H 0 1 N N N N N N -16.122 -6.370  -25.819 8.953  1.285  -0.072 H22 A1AVF 58 
A1AVF H23 H23 H 0 1 N N N N N N -13.063 -6.088  -23.244 7.766  -0.773 2.624  H23 A1AVF 59 
A1AVF H24 H24 H 0 1 N N N N N N -12.718 -4.456  -23.910 8.167  0.876  2.087  H24 A1AVF 60 
A1AVF H25 H25 H 0 1 N N N N N N -14.283 -4.779  -23.091 6.475  0.324  2.079  H25 A1AVF 61 
A1AVF H26 H26 H 0 1 N N N N N N -13.351 -18.197 -23.434 -1.340 -1.371 0.328  H26 A1AVF 62 
A1AVF H27 H27 H 0 1 N N N N N N -13.877 -18.323 -25.963 -1.100 -3.948 1.003  H27 A1AVF 63 
A1AVF H28 H28 H 0 1 N N N N N N -11.896 -16.535 -27.043 -3.454 -4.609 0.789  H28 A1AVF 64 
A1AVF H29 H29 H 0 1 N N N N N N -13.557 -15.960 -26.674 -2.980 -5.021 -0.885 H29 A1AVF 65 
A1AVF H30 H30 H 0 1 N N N N N N -11.869 -19.664 -25.003 -1.184 -3.366 -2.089 H30 A1AVF 66 
A1AVF H31 H31 H 0 1 N N N N N N -10.784 -18.261 -25.292 0.219  -2.932 -0.973 H31 A1AVF 67 
A1AVF H32 H32 H 0 1 N N N N N N -14.052 -12.237 -22.740 0.978  0.694  1.845  H32 A1AVF 68 
A1AVF H33 H33 H 0 1 N N N N N N -12.459 -12.560 -23.505 1.392  2.259  1.025  H33 A1AVF 69 
# 
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 
A1AVF C35 C34 SING N N 1  
A1AVF C35 C31 SING N N 2  
A1AVF C1  N2  DOUB Y N 3  
A1AVF C1  N6  SING Y N 4  
A1AVF N2  C3  SING Y N 5  
A1AVF C28 C29 SING N N 6  
A1AVF C28 C27 SING N N 7  
A1AVF C15 N14 SING N N 8  
A1AVF C15 C16 SING N N 9  
A1AVF C17 C27 SING N N 10 
A1AVF C17 N14 SING N N 11 
A1AVF C34 C36 SING N N 12 
A1AVF C34 C33 SING N N 13 
A1AVF C11 N8  SING N N 14 
A1AVF C11 C10 SING N N 15 
A1AVF C29 C27 SING N N 16 
A1AVF O32 C31 DOUB N N 17 
A1AVF C27 C30 SING N N 18 
A1AVF C36 C33 SING N N 19 
A1AVF C31 N26 SING N N 20 
A1AVF N6  N5  DOUB Y N 21 
A1AVF N14 C13 SING N N 22 
A1AVF C16 C10 SING N N 23 
A1AVF C3  N8  SING N N 24 
A1AVF C3  C4  DOUB Y N 25 
A1AVF N8  C9  SING N N 26 
A1AVF C13 C12 SING N N 27 
A1AVF C10 C9  SING N N 28 
A1AVF C10 C12 SING N N 29 
A1AVF C33 N26 SING N N 30 
A1AVF N26 C25 SING N N 31 
A1AVF N5  C4  SING Y N 32 
A1AVF C4  O7  SING N N 33 
A1AVF O7  C18 SING N N 34 
A1AVF C25 C19 SING N N 35 
A1AVF C18 C19 DOUB Y N 36 
A1AVF C18 C23 SING Y N 37 
A1AVF C19 C20 SING Y N 38 
A1AVF C23 C22 DOUB Y N 39 
A1AVF C20 C21 DOUB Y N 40 
A1AVF C22 C21 SING Y N 41 
A1AVF C21 F24 SING N N 42 
A1AVF C13 H1  SING N N 43 
A1AVF C13 H2  SING N N 44 
A1AVF C12 H3  SING N N 45 
A1AVF C12 H4  SING N N 46 
A1AVF C17 H5  SING N N 47 
A1AVF C17 H6  SING N N 48 
A1AVF C16 H7  SING N N 49 
A1AVF C16 H8  SING N N 50 
A1AVF C15 H9  SING N N 51 
A1AVF C15 H10 SING N N 52 
A1AVF C11 H11 SING N N 53 
A1AVF C11 H12 SING N N 54 
A1AVF C22 H13 SING N N 55 
A1AVF C1  H14 SING N N 56 
A1AVF C20 H15 SING N N 57 
A1AVF C23 H16 SING N N 58 
A1AVF C25 H17 SING N N 59 
A1AVF C25 H18 SING N N 60 
A1AVF C28 H19 SING N N 61 
A1AVF C28 H20 SING N N 62 
A1AVF C29 H21 SING N N 63 
A1AVF C29 H22 SING N N 64 
A1AVF C30 H23 SING N N 65 
A1AVF C30 H24 SING N N 66 
A1AVF C30 H25 SING N N 67 
A1AVF C33 H26 SING N N 68 
A1AVF C34 H27 SING N N 69 
A1AVF C35 H28 SING N N 70 
A1AVF C35 H29 SING N N 71 
A1AVF C36 H30 SING N N 72 
A1AVF C36 H31 SING N N 73 
A1AVF C9  H32 SING N N 74 
A1AVF C9  H33 SING N N 75 
# 
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 
A1AVF SMILES           ACDLabs              12.01 "O=C1CC2CC2N1Cc1cc(F)ccc1Oc1nncnc1N1CC2(CCN(CC2)CC2(C)CC2)C1"                                                                                                                                    
A1AVF InChI            InChI                1.06  "InChI=1S/C27H33FN6O2/c1-26(4-5-26)14-32-8-6-27(7-9-32)15-33(16-27)24-25(31-30-17-29-24)36-22-3-2-20(28)10-19(22)13-34-21-11-18(21)12-23(34)35/h2-3,10,17-18,21H,4-9,11-16H2,1H3/t18-,21-/m1/s1" 
A1AVF InChIKey         InChI                1.06  LRPNEYBAGFSHDQ-WIYYLYMNSA-N                                                                                                                                                                      
A1AVF SMILES_CANONICAL CACTVS               3.385 "CC1(CC1)CN2CCC3(CC2)CN(C3)c4ncnnc4Oc5ccc(F)cc5CN6[C@@H]7C[C@@H]7CC6=O"                                                                                                                          
A1AVF SMILES           CACTVS               3.385 "CC1(CC1)CN2CCC3(CC2)CN(C3)c4ncnnc4Oc5ccc(F)cc5CN6[CH]7C[CH]7CC6=O"                                                                                                                              
A1AVF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC1(CC1)CN2CCC3(CC2)CN(C3)c4c(nncn4)Oc5ccc(cc5CN6[C@@H]7C[C@@H]7CC6=O)F"                                                                                                                        
A1AVF SMILES           "OpenEye OEToolkits" 2.0.7 "CC1(CC1)CN2CCC3(CC2)CN(C3)c4c(nncn4)Oc5ccc(cc5CN6C7CC7CC6=O)F"                                                                                                                                  
# 
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 
A1AVF "SYSTEMATIC NAME" ACDLabs              12.01 "(1R,5R)-2-({5-fluoro-2-[(5-{7-[(1-methylcyclopropyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl}-1,2,4-triazin-6-yl)oxy]phenyl}methyl)-2-azabicyclo[3.1.0]hexan-3-one"          
A1AVF "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(1~{R},5~{R})-2-[[5-fluoranyl-2-[[5-[7-[(1-methylcyclopropyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-triazin-6-yl]oxy]phenyl]methyl]-2-azabicyclo[3.1.0]hexan-3-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 
A1AVF "Create component" 2024-06-14 RCSB 
A1AVF "Initial release"  2025-01-15 RCSB 
# 
