data_A1AVE
# 
_chem_comp.id                                    A1AVE 
_chem_comp.name                                  "N-ethyl-5-fluoro-2-[(5-{7-[(1-methylcyclopropyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl}-1,2,4-triazin-6-yl)oxy]-N-(propan-2-yl)benzamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C27 H37 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                        496.620 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AVE 
_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        9C92 
_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 
A1AVE C18  C1  C 0 1 N N N N N N 15.737 17.310 24.697 -4.281 1.726  1.211  C18  A1AVE 1  
A1AVE C13  C2  C 0 1 Y N N N N N 12.970 16.071 21.086 -3.526 -1.776 -2.007 C13  A1AVE 2  
A1AVE C12  C3  C 0 1 Y N N N N N 13.199 17.205 20.090 -4.779 -1.407 -2.453 C12  A1AVE 3  
A1AVE C15  C4  C 0 1 N N N N N N 16.590 15.753 22.855 -2.403 1.388  -0.305 C15  A1AVE 4  
A1AVE C11  C5  C 0 1 Y N N N N N 14.583 17.858 20.029 -5.263 -0.131 -2.206 C11  A1AVE 5  
A1AVE C10  C6  C 0 1 Y N N N N N 15.757 17.424 20.922 -4.496 0.782  -1.511 C10  A1AVE 6  
A1AVE C22  C7  C 0 1 N N N N N N 17.505 14.200 25.460 -2.100 4.284  0.989  C22  A1AVE 7  
A1AVE C19  C8  C 0 1 N N N N N N 17.735 15.697 25.146 -2.052 2.878  1.590  C19  A1AVE 8  
A1AVE C20  C9  C 0 1 N N N N N N 16.527 18.638 24.749 -4.292 1.107  2.610  C20  A1AVE 9  
A1AVE C21  C10 C 0 1 N N N N N N 15.139 17.030 26.099 -5.058 3.044  1.229  C21  A1AVE 10 
A1AVE C01  C11 C 0 1 Y N N N N N 11.754 15.209 26.484 -1.195 -2.616 2.885  C01  A1AVE 11 
A1AVE C03  C12 C 0 1 Y N N N N N 13.305 13.832 25.142 -0.165 -2.164 0.891  C03  A1AVE 12 
A1AVE C04  C13 C 0 1 Y N N N N N 13.253 14.858 24.045 -1.401 -1.704 0.406  C04  A1AVE 13 
A1AVE C08  C14 C 0 1 Y N N N N N 14.123 15.649 21.987 -2.744 -0.873 -1.302 C08  A1AVE 14 
A1AVE C09  C15 C 0 1 Y N N N N N 15.504 16.302 21.912 -3.227 0.419  -1.054 C09  A1AVE 15 
A1AVE C24  C16 C 0 1 N N N N N N 14.131 11.350 25.767 1.569  -0.799 0.045  C24  A1AVE 16 
A1AVE C25  C17 C 0 1 N N N N N N 14.811 10.653 24.637 2.918  -1.516 0.181  C25  A1AVE 17 
A1AVE C26  C18 C 0 1 N N N N N N 14.772 11.908 23.827 2.140  -2.679 0.811  C26  A1AVE 18 
A1AVE C27  C19 C 0 1 N N N N N N 13.955 9.809  23.837 3.883  -0.830 1.145  C27  A1AVE 19 
A1AVE C28  C20 C 0 1 N N N N N N 13.803 8.449  24.550 4.504  0.385  0.449  C28  A1AVE 20 
A1AVE C30  C21 C 0 1 N N N N N N 15.985 8.732  25.547 4.201  -0.601 -1.747 C30  A1AVE 21 
A1AVE C31  C22 C 0 1 N N N N N N 16.128 10.075 24.798 3.566  -1.864 -1.157 C31  A1AVE 22 
A1AVE C32  C23 C 0 1 N N N N N N 14.866 6.868  25.688 5.930  1.056  -1.389 C32  A1AVE 23 
A1AVE C33  C24 C 0 1 N N N N N N 14.182 5.609  25.031 7.178  1.328  -0.548 C33  A1AVE 24 
A1AVE C34  C25 C 0 1 N N N N N N 14.719 5.036  23.696 8.127  0.141  -0.371 C34  A1AVE 25 
A1AVE C35  C26 C 0 1 N N N N N N 13.709 4.547  26.034 7.801  2.723  -0.639 C35  A1AVE 26 
A1AVE C36  C27 C 0 1 N N N N N N 12.679 5.393  25.283 7.042  2.304  0.622  C36  A1AVE 27 
A1AVE F14  F1  F 0 1 N N N N N N 14.773 18.848 19.146 -6.491 0.220  -2.648 F14  A1AVE 28 
A1AVE N02  N1  N 0 1 Y N N N N N 12.577 14.009 26.347 -0.103 -2.614 2.141  N02  A1AVE 29 
A1AVE N05  N2  N 0 1 Y N N N N N 12.452 16.034 24.164 -2.453 -1.736 1.207  N05  A1AVE 30 
A1AVE N06  N3  N 0 1 Y N N N N N 11.714 16.205 25.379 -2.344 -2.180 2.410  N06  A1AVE 31 
A1AVE N16  N4  N 0 1 N N N N N N 16.680 16.237 24.251 -2.898 1.980  0.800  N16  A1AVE 32 
A1AVE N23  N5  N 0 1 N N N N N N 14.134 12.629 24.985 0.963  -2.149 0.086  N23  A1AVE 33 
A1AVE N29  N6  N 0 1 N N N N N N 15.061 7.810  24.909 5.166  -0.046 -0.789 N29  A1AVE 34 
A1AVE O07  O1  O 0 1 N N N N N N 13.994 14.585 22.901 -1.512 -1.236 -0.863 O07  A1AVE 35 
A1AVE O17  O2  O 0 1 N N N N N N 17.318 14.910 22.445 -1.278 1.651  -0.685 O17  A1AVE 36 
A1AVE H181 H1  H 0 0 N N N N N N 14.917 17.408 23.971 -4.749 1.038  0.506  H181 A1AVE 37 
A1AVE H131 H2  H 0 0 N N N N N N 12.011 15.579 21.150 -3.155 -2.772 -2.203 H131 A1AVE 38 
A1AVE H121 H3  H 0 0 N N N N N N 12.402 17.540 19.442 -5.385 -2.115 -2.998 H121 A1AVE 39 
A1AVE H101 H4  H 0 0 N N N N N N 16.724 17.899 20.848 -4.876 1.774  -1.320 H101 A1AVE 40 
A1AVE H223 H5  H 0 0 N N N N N N 18.304 13.837 26.123 -1.471 4.952  1.577  H223 A1AVE 41 
A1AVE H221 H6  H 0 0 N N N N N N 16.531 14.075 25.956 -1.737 4.253  -0.038 H221 A1AVE 42 
A1AVE H222 H7  H 0 0 N N N N N N 17.516 13.623 24.523 -3.127 4.649  1.000  H222 A1AVE 43 
A1AVE H192 H8  H 0 0 N N N N N N 18.713 15.813 24.655 -1.025 2.513  1.579  H192 A1AVE 44 
A1AVE H191 H9  H 0 0 N N N N N N 17.728 16.264 26.088 -2.416 2.909  2.617  H191 A1AVE 45 
A1AVE H203 H10 H 0 0 N N N N N N 15.860 19.450 25.075 -5.321 0.918  2.915  H203 A1AVE 46 
A1AVE H202 H11 H 0 0 N N N N N N 17.360 18.541 25.460 -3.738 0.168  2.597  H202 A1AVE 47 
A1AVE H201 H12 H 0 0 N N N N N N 16.923 18.868 23.749 -3.824 1.795  3.315  H201 A1AVE 48 
A1AVE H213 H13 H 0 0 N N N N N N 14.456 17.846 26.377 -4.590 3.731  1.934  H213 A1AVE 49 
A1AVE H211 H14 H 0 0 N N N N N N 14.585 16.080 26.078 -5.050 3.484  0.232  H211 A1AVE 50 
A1AVE H212 H15 H 0 0 N N N N N N 15.951 16.965 26.838 -6.087 2.855  1.535  H212 A1AVE 51 
A1AVE H011 H16 H 0 0 N N N N N N 11.178 15.372 27.383 -1.146 -2.986 3.899  H011 A1AVE 52 
A1AVE H241 H17 H 0 0 N N N N N N 14.725 11.389 26.692 1.313  -0.176 0.903  H241 A1AVE 53 
A1AVE H242 H18 H 0 0 N N N N N N 13.126 10.964 25.992 1.439  -0.285 -0.907 H242 A1AVE 54 
A1AVE H262 H19 H 0 0 N N N N N N 14.137 11.846 22.931 2.463  -3.662 0.467  H262 A1AVE 55 
A1AVE H261 H20 H 0 0 N N N N N N 15.763 12.294 23.548 2.054  -2.614 1.896  H261 A1AVE 56 
A1AVE H271 H21 H 0 0 N N N N N N 12.968 10.282 23.725 3.341  -0.504 2.033  H271 A1AVE 57 
A1AVE H272 H22 H 0 0 N N N N N N 14.405 9.659  22.844 4.670  -1.528 1.433  H272 A1AVE 58 
A1AVE H281 H23 H 0 0 N N N N N N 13.223 8.607  25.471 3.723  1.107  0.211  H281 A1AVE 59 
A1AVE H282 H24 H 0 0 N N N N N N 13.252 7.771  23.882 5.237  0.848  1.110  H282 A1AVE 60 
A1AVE H301 H25 H 0 0 N N N N N N 15.624 8.938  26.566 4.715  -0.853 -2.675 H301 A1AVE 61 
A1AVE H302 H26 H 0 0 N N N N N N 16.975 8.254  25.598 3.425  0.136  -1.950 H302 A1AVE 62 
A1AVE H312 H27 H 0 0 N N N N N N 16.581 9.903  23.810 4.334  -2.622 -1.005 H312 A1AVE 63 
A1AVE H311 H28 H 0 0 N N N N N N 16.765 10.758 25.379 2.807  -2.244 -1.841 H311 A1AVE 64 
A1AVE H321 H29 H 0 0 N N N N N N 15.837 6.556  26.100 5.310  1.952  -1.421 H321 A1AVE 65 
A1AVE H322 H30 H 0 0 N N N N N N 14.219 7.224  26.503 6.227  0.782  -2.402 H322 A1AVE 66 
A1AVE H343 H31 H 0 0 N N N N N N 14.115 4.165  23.401 8.562  -0.123 -1.334 H343 A1AVE 67 
A1AVE H341 H32 H 0 0 N N N N N N 14.656 5.807  22.914 8.921  0.411  0.325  H341 A1AVE 68 
A1AVE H342 H33 H 0 0 N N N N N N 15.767 4.729  23.824 7.573  -0.711 0.024  H342 A1AVE 69 
A1AVE H352 H34 H 0 0 N N N N N N 13.821 3.479  25.796 8.887  2.794  -0.573 H352 A1AVE 70 
A1AVE H351 H35 H 0 0 N N N N N N 13.866 4.701  27.112 7.321  3.446  -1.299 H351 A1AVE 71 
A1AVE H361 H36 H 0 0 N N N N N N 12.096 6.156  25.821 6.063  2.752  0.793  H361 A1AVE 72 
A1AVE H362 H37 H 0 0 N N N N N N 12.052 4.933  24.505 7.628  2.101  1.518  H362 A1AVE 73 
# 
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 
A1AVE C01 N02  DOUB Y N 1  
A1AVE C01 N06  SING Y N 2  
A1AVE C03 N02  SING Y N 3  
A1AVE C04 C03  DOUB Y N 4  
A1AVE C03 N23  SING N N 5  
A1AVE N05 C04  SING Y N 6  
A1AVE C04 O07  SING N N 7  
A1AVE N06 N05  DOUB Y N 8  
A1AVE O07 C08  SING N N 9  
A1AVE C08 C09  DOUB Y N 10 
A1AVE C08 C13  SING Y N 11 
A1AVE C09 C10  SING Y N 12 
A1AVE C09 C15  SING N N 13 
A1AVE C10 C11  DOUB Y N 14 
A1AVE C11 C12  SING Y N 15 
A1AVE C11 F14  SING N N 16 
A1AVE C12 C13  DOUB Y N 17 
A1AVE C15 N16  SING N N 18 
A1AVE C15 O17  DOUB N N 19 
A1AVE N16 C18  SING N N 20 
A1AVE N16 C19  SING N N 21 
A1AVE C18 C20  SING N N 22 
A1AVE C18 C21  SING N N 23 
A1AVE C19 C22  SING N N 24 
A1AVE N23 C24  SING N N 25 
A1AVE C26 N23  SING N N 26 
A1AVE C24 C25  SING N N 27 
A1AVE C25 C26  SING N N 28 
A1AVE C25 C27  SING N N 29 
A1AVE C31 C25  SING N N 30 
A1AVE C27 C28  SING N N 31 
A1AVE C28 N29  SING N N 32 
A1AVE N29 C30  SING N N 33 
A1AVE N29 C32  SING N N 34 
A1AVE C30 C31  SING N N 35 
A1AVE C32 C33  SING N N 36 
A1AVE C33 C34  SING N N 37 
A1AVE C33 C35  SING N N 38 
A1AVE C33 C36  SING N N 39 
A1AVE C35 C36  SING N N 40 
A1AVE C18 H181 SING N N 41 
A1AVE C13 H131 SING N N 42 
A1AVE C12 H121 SING N N 43 
A1AVE C10 H101 SING N N 44 
A1AVE C22 H223 SING N N 45 
A1AVE C22 H221 SING N N 46 
A1AVE C22 H222 SING N N 47 
A1AVE C19 H192 SING N N 48 
A1AVE C19 H191 SING N N 49 
A1AVE C20 H203 SING N N 50 
A1AVE C20 H202 SING N N 51 
A1AVE C20 H201 SING N N 52 
A1AVE C21 H213 SING N N 53 
A1AVE C21 H211 SING N N 54 
A1AVE C21 H212 SING N N 55 
A1AVE C01 H011 SING N N 56 
A1AVE C24 H241 SING N N 57 
A1AVE C24 H242 SING N N 58 
A1AVE C26 H262 SING N N 59 
A1AVE C26 H261 SING N N 60 
A1AVE C27 H271 SING N N 61 
A1AVE C27 H272 SING N N 62 
A1AVE C28 H281 SING N N 63 
A1AVE C28 H282 SING N N 64 
A1AVE C30 H301 SING N N 65 
A1AVE C30 H302 SING N N 66 
A1AVE C31 H312 SING N N 67 
A1AVE C31 H311 SING N N 68 
A1AVE C32 H321 SING N N 69 
A1AVE C32 H322 SING N N 70 
A1AVE C34 H343 SING N N 71 
A1AVE C34 H341 SING N N 72 
A1AVE C34 H342 SING N N 73 
A1AVE C35 H352 SING N N 74 
A1AVE C35 H351 SING N N 75 
A1AVE C36 H361 SING N N 76 
A1AVE C36 H362 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 
A1AVE SMILES           ACDLabs              12.01 "CC(C)N(CC)C(=O)c1cc(F)ccc1Oc1nncnc1N1CC2(CCN(CC2)CC2(C)CC2)C1"                                                                                                               
A1AVE InChI            InChI                1.06  "InChI=1S/C27H37FN6O2/c1-5-34(19(2)3)25(35)21-14-20(28)6-7-22(21)36-24-23(29-18-30-31-24)33-16-27(17-33)10-12-32(13-11-27)15-26(4)8-9-26/h6-7,14,18-19H,5,8-13,15-17H2,1-4H3" 
A1AVE InChIKey         InChI                1.06  YMBLOJOTVSUYOD-UHFFFAOYSA-N                                                                                                                                                   
A1AVE SMILES_CANONICAL CACTVS               3.385 "CCN(C(C)C)C(=O)c1cc(F)ccc1Oc2nncnc2N3CC4(CCN(CC4)CC5(C)CC5)C3"                                                                                                               
A1AVE SMILES           CACTVS               3.385 "CCN(C(C)C)C(=O)c1cc(F)ccc1Oc2nncnc2N3CC4(CCN(CC4)CC5(C)CC5)C3"                                                                                                               
A1AVE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCN(C(C)C)C(=O)c1cc(ccc1Oc2c(ncnn2)N3CC4(C3)CCN(CC4)CC5(CC5)C)F"                                                                                                             
A1AVE SMILES           "OpenEye OEToolkits" 2.0.7 "CCN(C(C)C)C(=O)c1cc(ccc1Oc2c(ncnn2)N3CC4(C3)CCN(CC4)CC5(CC5)C)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 
A1AVE "SYSTEMATIC NAME" ACDLabs              12.01 "N-ethyl-5-fluoro-2-[(5-{7-[(1-methylcyclopropyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl}-1,2,4-triazin-6-yl)oxy]-N-(propan-2-yl)benzamide"         
A1AVE "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-ethyl-5-fluoranyl-2-[[5-[7-[(1-methylcyclopropyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-triazin-6-yl]oxy]-~{N}-propan-2-yl-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 
A1AVE "Create component" 2024-06-14 RCSB 
A1AVE "Initial release"  2025-01-15 RCSB 
# 
