data_A1AEV
# 
_chem_comp.id                                    A1AEV 
_chem_comp.name                                  "1-methyl-8-[(oxan-4-yl)methyl]-3-[4-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H26 F3 N3 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-02-15 
_chem_comp.pdbx_modified_date                    2024-06-14 
_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                        425.445 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AEV 
_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        8W0S 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
A1AEV C18 C1  C 0 1 N N N N N N 186.696 206.972 191.393 1.153  2.345  0.180  C18 A1AEV 1  
A1AEV C19 C2  C 0 1 N N N N N N 185.926 205.546 189.839 0.209  0.364  -0.177 C19 A1AEV 2  
A1AEV C20 C3  C 0 1 N N N N N N 186.485 204.660 190.974 -0.878 1.411  -0.117 C20 A1AEV 3  
A1AEV C17 C4  C 0 1 N N N N N N 184.658 211.416 186.992 6.490  -1.405 0.088  C17 A1AEV 4  
A1AEV C16 C5  C 0 1 Y N N N N N 184.630 208.783 189.769 3.774  1.216  0.100  C16 A1AEV 5  
A1AEV C15 C6  C 0 1 Y N N N N N 184.281 209.894 188.992 5.020  0.620  0.119  C15 A1AEV 6  
A1AEV C14 C7  C 0 1 Y N N N N N 185.012 210.223 187.844 5.129  -0.757 0.067  C14 A1AEV 7  
A1AEV C13 C8  C 0 1 Y N N N N N 186.092 209.417 187.497 3.993  -1.542 -0.004 C13 A1AEV 8  
A1AEV C12 C9  C 0 1 Y N N N N N 186.441 208.311 188.271 2.744  -0.951 -0.024 C12 A1AEV 9  
A1AEV C11 C10 C 0 1 Y N N N N N 185.716 207.981 189.410 2.631  0.431  0.034  C11 A1AEV 10 
A1AEV C10 C11 C 0 1 N N N N N N 186.283 198.864 187.933 -6.251 -2.411 -0.043 C10 A1AEV 11 
A1AEV C01 C12 C 0 1 N N N N N N 187.569 205.463 193.153 -0.735 4.005  0.245  C01 A1AEV 12 
A1AEV C02 C13 C 0 1 N N N N N N 187.099 202.719 189.548 -2.594 -0.183 0.740  C02 A1AEV 13 
A1AEV C03 C14 C 0 1 N N N N N N 184.888 202.732 190.658 -2.394 0.161  -1.652 C03 A1AEV 14 
A1AEV C04 C15 C 0 1 N N N N N N 185.373 203.825 191.586 -1.632 1.473  -1.442 C04 A1AEV 15 
A1AEV C05 C16 C 0 1 N N N N N N 185.481 200.864 189.167 -4.174 -1.223 -0.770 C05 A1AEV 16 
A1AEV C06 C17 C 0 1 N N N N N N 186.081 199.471 189.320 -5.413 -1.139 0.123  C06 A1AEV 17 
A1AEV C07 C18 C 0 1 N N N N N N 185.151 198.546 190.105 -6.258 0.072  -0.285 C07 A1AEV 18 
A1AEV C08 C19 C 0 1 N N N N N N 185.687 197.130 190.112 -7.533 0.103  0.561  C08 A1AEV 19 
A1AEV C09 C20 C 0 1 N N N N N N 186.773 197.435 188.051 -7.528 -2.284 0.793  C09 A1AEV 20 
A1AEV C21 C21 C 0 1 N N N N N N 187.601 203.753 190.523 -1.838 1.118  1.031  C21 A1AEV 21 
A1AEV F01 F1  F 0 1 N N N N N N 185.449 211.547 185.887 7.423  -0.548 -0.506 F01 A1AEV 22 
A1AEV F02 F2  F 0 1 N N N N N N 184.790 212.606 187.652 6.866  -1.658 1.411  F02 A1AEV 23 
A1AEV F03 F3  F 0 1 N N N N N N 183.374 211.384 186.534 6.444  -2.609 -0.623 F03 A1AEV 24 
A1AEV N01 N1  N 0 1 N N N N N N 186.013 201.886 190.154 -3.318 -0.053 -0.531 N01 A1AEV 25 
A1AEV N02 N2  N 0 1 N N N N N N 186.938 205.708 191.883 -0.153 2.667  0.113  N02 A1AEV 26 
A1AEV N03 N3  N 0 1 N N N N N N 186.089 206.863 190.176 1.365  1.033  0.015  N03 A1AEV 27 
A1AEV O01 O1  O 0 1 N N N N N N 185.827 196.652 188.775 -8.250 -1.121 0.384  O01 A1AEV 28 
A1AEV O02 O2  O 0 1 N N N N N N 186.990 208.001 191.985 2.040  3.155  0.365  O02 A1AEV 29 
A1AEV O03 O3  O 0 1 N N N N N N 185.414 205.113 188.813 0.073  -0.827 -0.359 O03 A1AEV 30 
A1AEV H1  H1  H 0 1 N N N N N N 184.056 208.544 190.652 3.689  2.292  0.141  H1  A1AEV 31 
A1AEV H2  H2  H 0 1 N N N N N N 183.438 210.504 189.281 5.909  1.230  0.175  H2  A1AEV 32 
A1AEV H3  H3  H 0 1 N N N N N N 186.669 209.652 186.615 4.082  -2.617 -0.045 H3  A1AEV 33 
A1AEV H4  H4  H 0 1 N N N N N N 187.285 207.703 187.982 1.857  -1.565 -0.080 H4  A1AEV 34 
A1AEV H5  H5  H 0 1 N N N N N N 187.026 199.458 187.382 -6.515 -2.539 -1.093 H5  A1AEV 35 
A1AEV H6  H6  H 0 1 N N N N N N 185.327 198.876 187.389 -5.677 -3.273 0.297  H6  A1AEV 36 
A1AEV H7  H7  H 0 1 N N N N N N 187.809 206.422 193.635 0.060  4.732  0.410  H7  A1AEV 37 
A1AEV H8  H8  H 0 1 N N N N N N 186.886 204.890 193.797 -1.275 4.257  -0.668 H8  A1AEV 38 
A1AEV H9  H9  H 0 1 N N N N N N 188.494 204.889 192.998 -1.423 4.020  1.090  H9  A1AEV 39 
A1AEV H10 H10 H 0 1 N N N N N N 187.934 202.064 189.258 -1.884 -1.007 0.672  H10 A1AEV 40 
A1AEV H11 H11 H 0 1 N N N N N N 186.705 203.228 188.656 -3.303 -0.379 1.544  H11 A1AEV 41 
A1AEV H12 H12 H 0 1 N N N N N N 184.379 203.195 189.799 -2.959 0.214  -2.583 H12 A1AEV 42 
A1AEV H13 H13 H 0 1 N N N N N N 184.179 202.092 191.203 -1.686 -0.666 -1.703 H13 A1AEV 43 
A1AEV H14 H14 H 0 1 N N N N N N 184.527 204.486 191.825 -2.337 2.304  -1.421 H14 A1AEV 44 
A1AEV H15 H15 H 0 1 N N N N N N 185.748 203.362 192.510 -0.924 1.617  -2.258 H15 A1AEV 45 
A1AEV H16 H16 H 0 1 N N N N N N 185.698 201.222 188.150 -3.620 -2.132 -0.538 H16 A1AEV 46 
A1AEV H17 H17 H 0 1 N N N N N N 184.392 200.787 189.304 -4.480 -1.241 -1.816 H17 A1AEV 47 
A1AEV H18 H18 H 0 1 N N N N N N 187.050 199.542 189.835 -5.107 -1.038 1.164  H18 A1AEV 48 
A1AEV H19 H19 H 0 1 N N N N N N 185.072 198.908 191.141 -5.688 0.986  -0.117 H19 A1AEV 49 
A1AEV H20 H20 H 0 1 N N N N N N 184.155 198.553 189.637 -6.521 -0.006 -1.339 H20 A1AEV 50 
A1AEV H21 H21 H 0 1 N N N N N N 184.989 196.480 190.660 -7.270 0.221  1.612  H21 A1AEV 51 
A1AEV H22 H22 H 0 1 N N N N N N 186.669 197.115 190.608 -8.158 0.939  0.246  H22 A1AEV 52 
A1AEV H23 H23 H 0 1 N N N N N N 186.903 197.010 187.045 -8.148 -3.168 0.645  H23 A1AEV 53 
A1AEV H24 H24 H 0 1 N N N N N N 187.737 197.423 188.581 -7.264 -2.197 1.847  H24 A1AEV 54 
A1AEV H25 H25 H 0 1 N N N N N N 188.026 203.243 191.400 -1.275 1.012  1.958  H25 A1AEV 55 
A1AEV H26 H26 H 0 1 N N N N N N 188.381 204.357 190.036 -2.550 1.938  1.129  H26 A1AEV 56 
# 
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 
A1AEV F01 C17 SING N N 1  
A1AEV F03 C17 SING N N 2  
A1AEV C17 F02 SING N N 3  
A1AEV C17 C14 SING N N 4  
A1AEV C13 C14 DOUB Y N 5  
A1AEV C13 C12 SING Y N 6  
A1AEV C14 C15 SING Y N 7  
A1AEV C10 C09 SING N N 8  
A1AEV C10 C06 SING N N 9  
A1AEV C09 O01 SING N N 10 
A1AEV C12 C11 DOUB Y N 11 
A1AEV O01 C08 SING N N 12 
A1AEV O03 C19 DOUB N N 13 
A1AEV C15 C16 DOUB Y N 14 
A1AEV C05 C06 SING N N 15 
A1AEV C05 N01 SING N N 16 
A1AEV C06 C07 SING N N 17 
A1AEV C11 C16 SING Y N 18 
A1AEV C11 N03 SING N N 19 
A1AEV C02 N01 SING N N 20 
A1AEV C02 C21 SING N N 21 
A1AEV C19 N03 SING N N 22 
A1AEV C19 C20 SING N N 23 
A1AEV C07 C08 SING N N 24 
A1AEV N01 C03 SING N N 25 
A1AEV N03 C18 SING N N 26 
A1AEV C21 C20 SING N N 27 
A1AEV C03 C04 SING N N 28 
A1AEV C20 C04 SING N N 29 
A1AEV C20 N02 SING N N 30 
A1AEV C18 N02 SING N N 31 
A1AEV C18 O02 DOUB N N 32 
A1AEV N02 C01 SING N N 33 
A1AEV C16 H1  SING N N 34 
A1AEV C15 H2  SING N N 35 
A1AEV C13 H3  SING N N 36 
A1AEV C12 H4  SING N N 37 
A1AEV C10 H5  SING N N 38 
A1AEV C10 H6  SING N N 39 
A1AEV C01 H7  SING N N 40 
A1AEV C01 H8  SING N N 41 
A1AEV C01 H9  SING N N 42 
A1AEV C02 H10 SING N N 43 
A1AEV C02 H11 SING N N 44 
A1AEV C03 H12 SING N N 45 
A1AEV C03 H13 SING N N 46 
A1AEV C04 H14 SING N N 47 
A1AEV C04 H15 SING N N 48 
A1AEV C05 H16 SING N N 49 
A1AEV C05 H17 SING N N 50 
A1AEV C06 H18 SING N N 51 
A1AEV C07 H19 SING N N 52 
A1AEV C07 H20 SING N N 53 
A1AEV C08 H21 SING N N 54 
A1AEV C08 H22 SING N N 55 
A1AEV C09 H23 SING N N 56 
A1AEV C09 H24 SING N N 57 
A1AEV C21 H25 SING N N 58 
A1AEV C21 H26 SING N N 59 
# 
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 
A1AEV SMILES           ACDLabs              12.01 "FC(F)(F)c1ccc(cc1)N1C(=O)C2(CCN(CC2)CC2CCOCC2)N(C)C1=O"                                                                                  
A1AEV InChI            InChI                1.06  "InChI=1S/C21H26F3N3O3/c1-25-19(29)27(17-4-2-16(3-5-17)21(22,23)24)18(28)20(25)8-10-26(11-9-20)14-15-6-12-30-13-7-15/h2-5,15H,6-14H2,1H3" 
A1AEV InChIKey         InChI                1.06  PGRXOQYVDWCZAG-UHFFFAOYSA-N                                                                                                               
A1AEV SMILES_CANONICAL CACTVS               3.385 "CN1C(=O)N(C(=O)C12CCN(CC2)CC3CCOCC3)c4ccc(cc4)C(F)(F)F"                                                                                  
A1AEV SMILES           CACTVS               3.385 "CN1C(=O)N(C(=O)C12CCN(CC2)CC3CCOCC3)c4ccc(cc4)C(F)(F)F"                                                                                  
A1AEV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN1C(=O)N(C(=O)C12CCN(CC2)CC3CCOCC3)c4ccc(cc4)C(F)(F)F"                                                                                  
A1AEV SMILES           "OpenEye OEToolkits" 2.0.7 "CN1C(=O)N(C(=O)C12CCN(CC2)CC3CCOCC3)c4ccc(cc4)C(F)(F)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 
A1AEV "SYSTEMATIC NAME" ACDLabs              12.01 "1-methyl-8-[(oxan-4-yl)methyl]-3-[4-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione" 
A1AEV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "1-methyl-8-(oxan-4-ylmethyl)-3-[4-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione"   
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AEV "Create component" 2024-02-15 RCSB 
A1AEV "Initial release"  2024-06-19 RCSB 
# 
