data_A1A5F
# 
_chem_comp.id                                    A1A5F 
_chem_comp.name                                  "(2S)-6-methyl-N-[(4S)-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridin-3-yl]-3,4-dihydro-2H-1-benzopyran-2-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H20 N4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-09-09 
_chem_comp.pdbx_modified_date                    2025-06-06 
_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                        312.366 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A5F 
_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        7HCK 
_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 
A1A5F N2  N1  N 0 1 Y N N N N N 11.809 -1.603 -2.965  -2.836 -1.612 -0.335 N2  A1A5F 1  
A1A5F C3  C1  C 0 1 Y N N N N N 7.090  -1.660 -11.270 5.760  -1.064 0.378  C3  A1A5F 2  
A1A5F C6  C2  C 0 1 N N S N N N 9.124  -2.747 -7.106  1.126  0.082  0.301  C6  A1A5F 3  
A1A5F C9  C3  C 0 1 Y N N N N N 10.664 0.034  -1.943  -4.735 -0.692 -0.185 C9  A1A5F 4  
A1A5F C12 C4  C 0 1 N N N N N N 8.173  1.250  -2.727  -5.524 1.964  0.026  C12 A1A5F 5  
A1A5F C14 C5  C 0 1 N N N N N N 10.444 -2.807 -7.826  1.392  1.151  -0.767 C14 A1A5F 6  
A1A5F C17 C6  C 0 1 Y N N N N N 9.307  -2.531 -11.380 5.109  1.162  -0.211 C17 A1A5F 7  
A1A5F C1  C7  C 0 1 N N N N N N 7.822  -2.001 -13.467 7.547  0.651  0.016  C1  A1A5F 8  
A1A5F C10 C8  C 0 1 N N N N N N 10.099 1.066  -0.991  -6.220 -0.430 -0.185 C10 A1A5F 9  
A1A5F C11 C9  C 0 1 N N N N N N 8.775  1.746  -1.431  -6.471 0.887  0.562  C11 A1A5F 10 
A1A5F C13 C10 C 0 1 N N N N N N 9.062  0.608  -3.773  -4.086 1.645  0.453  C13 A1A5F 11 
A1A5F C15 C11 C 0 1 N N N N N N 10.468 -2.936 -9.308  2.722  1.835  -0.442 C15 A1A5F 12 
A1A5F C16 C12 C 0 1 Y N N N N N 9.263  -2.479 -9.992  3.774  0.793  -0.161 C16 A1A5F 13 
A1A5F C2  C13 C 0 1 Y N N N N N 8.168  -2.101 -12.038 6.098  0.239  0.062  C2  A1A5F 14 
A1A5F C4  C14 C 0 1 Y N N N N N 7.084  -1.623 -9.869  4.433  -1.441 0.418  C4  A1A5F 15 
A1A5F C5  C15 C 0 1 Y N N N N N 8.219  -2.051 -9.202  3.433  -0.512 0.146  C5  A1A5F 16 
A1A5F C7  C16 C 0 1 N N N N N N 9.411  -2.233 -5.642  -0.228 -0.538 0.073  C7  A1A5F 17 
A1A5F C8  C17 C 0 1 Y N N N N N 10.879 -1.183 -3.900  -2.592 -0.365 0.003  C8  A1A5F 18 
A1A5F N1  N2  N 0 1 N N N N N N 10.617 -1.635 -5.217  -1.343 0.207  0.214  N1  A1A5F 19 
A1A5F N3  N3  N 0 1 Y N N N N N 11.687 -0.876 -1.837  -4.107 -1.796 -0.445 N3  A1A5F 20 
A1A5F N4  N4  N 0 1 Y N N N N N 10.159 -0.151 -3.230  -3.792 0.255  0.107  N4  A1A5F 21 
A1A5F O1  O1  O 0 1 N N N N N N 8.174  -1.998 -7.815  2.138  -0.920 0.197  O1  A1A5F 22 
A1A5F O2  O2  O 0 1 N N N N N N 8.505  -2.381 -4.835  -0.315 -1.707 -0.237 O2  A1A5F 23 
A1A5F H5  H1  H 0 1 N N N N N N 6.203  -1.326 -11.788 6.533  -1.788 0.588  H5  A1A5F 24 
A1A5F H1  H2  H 0 1 N N N N N N 8.757  -3.779 -7.008  1.160  0.536  1.292  H1  A1A5F 25 
A1A5F H12 H3  H 0 1 N N N N N N 7.691  2.115  -3.206  -5.582 1.989  -1.062 H12 A1A5F 26 
A1A5F H13 H4  H 0 1 N N N N N N 7.408  0.506  -2.459  -5.814 2.935  0.428  H13 A1A5F 27 
A1A5F H17 H5  H 0 1 N N N N N N 10.990 -3.672 -7.421  1.451  0.681  -1.749 H17 A1A5F 28 
A1A5F H16 H6  H 0 1 N N N N N N 10.986 -1.883 -7.577  0.588  1.886  -0.759 H16 A1A5F 29 
A1A5F H20 H7  H 0 1 N N N N N N 10.177 -2.885 -11.913 5.376  2.181  -0.452 H20 A1A5F 30 
A1A5F H4  H8  H 0 1 N N N N N N 7.358  -2.941 -13.799 7.856  1.002  1.001  H4  A1A5F 31 
A1A5F H2  H9  H 0 1 N N N N N N 7.116  -1.171 -13.616 8.159  -0.203 -0.273 H2  A1A5F 32 
A1A5F H3  H10 H 0 1 N N N N N N 8.734  -1.816 -14.053 7.674  1.453  -0.711 H3  A1A5F 33 
A1A5F H8  H11 H 0 1 N N N N N N 9.918  0.570  -0.026  -6.579 -0.345 -1.211 H8  A1A5F 34 
A1A5F H9  H12 H 0 1 N N N N N N 10.855 1.854  -0.862  -6.738 -1.245 0.320  H9  A1A5F 35 
A1A5F H10 H13 H 0 1 N N N N N N 8.970  2.823  -1.541  -6.290 0.741  1.627  H10 A1A5F 36 
A1A5F H11 H14 H 0 1 N N N N N N 8.034  1.587  -0.634  -7.503 1.201  0.409  H11 A1A5F 37 
A1A5F H14 H15 H 0 1 N N N N N N 9.475  1.404  -4.410  -3.394 2.306  -0.069 H14 A1A5F 38 
A1A5F H15 H16 H 0 1 N N N N N N 8.444  -0.067 -4.384  -3.985 1.783  1.530  H15 A1A5F 39 
A1A5F H18 H17 H 0 1 N N N N N N 10.617 -3.998 -9.555  3.033  2.445  -1.290 H18 A1A5F 40 
A1A5F H19 H18 H 0 1 N N N N N N 11.317 -2.349 -9.687  2.598  2.470  0.435  H19 A1A5F 41 
A1A5F H6  H19 H 0 1 N N N N N N 6.219  -1.271 -9.326  4.170  -2.460 0.660  H6  A1A5F 42 
A1A5F H7  H20 H 0 1 N N N N N N 11.341 -1.522 -5.897  -1.273 1.142  0.461  H7  A1A5F 43 
# 
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 
A1A5F C1  C2  SING N N 1  
A1A5F C2  C17 DOUB Y N 2  
A1A5F C2  C3  SING Y N 3  
A1A5F C17 C16 SING Y N 4  
A1A5F C3  C4  DOUB Y N 5  
A1A5F C16 C15 SING N N 6  
A1A5F C16 C5  DOUB Y N 7  
A1A5F C4  C5  SING Y N 8  
A1A5F C15 C14 SING N N 9  
A1A5F C5  O1  SING N N 10 
A1A5F C14 C6  SING N N 11 
A1A5F O1  C6  SING N N 12 
A1A5F C6  C7  SING N N 13 
A1A5F C7  N1  SING N N 14 
A1A5F C7  O2  DOUB N N 15 
A1A5F N1  C8  SING N N 16 
A1A5F C8  N4  SING Y N 17 
A1A5F C8  N2  DOUB Y N 18 
A1A5F C13 N4  SING N N 19 
A1A5F C13 C12 SING N N 20 
A1A5F N4  C9  SING Y N 21 
A1A5F N2  N3  SING Y N 22 
A1A5F C12 C11 SING N N 23 
A1A5F C9  N3  DOUB Y N 24 
A1A5F C9  C10 SING N N 25 
A1A5F C11 C10 SING N N 26 
A1A5F C3  H5  SING N N 27 
A1A5F C6  H1  SING N N 28 
A1A5F C12 H12 SING N N 29 
A1A5F C12 H13 SING N N 30 
A1A5F C14 H17 SING N N 31 
A1A5F C14 H16 SING N N 32 
A1A5F C17 H20 SING N N 33 
A1A5F C1  H4  SING N N 34 
A1A5F C1  H2  SING N N 35 
A1A5F C1  H3  SING N N 36 
A1A5F C10 H8  SING N N 37 
A1A5F C10 H9  SING N N 38 
A1A5F C11 H10 SING N N 39 
A1A5F C11 H11 SING N N 40 
A1A5F C13 H14 SING N N 41 
A1A5F C13 H15 SING N N 42 
A1A5F C15 H18 SING N N 43 
A1A5F C15 H19 SING N N 44 
A1A5F C4  H6  SING N N 45 
A1A5F N1  H7  SING N N 46 
# 
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 
A1A5F SMILES           ACDLabs              14.52   "Cc1ccc2OC(CCc2c1)C(=O)Nc1nnc2CCCCn21"                                                                                                             
A1A5F InChI            InChI                1.06    "InChI=1S/C17H20N4O2/c1-11-5-7-13-12(10-11)6-8-14(23-13)16(22)18-17-20-19-15-4-2-3-9-21(15)17/h5,7,10,14H,2-4,6,8-9H2,1H3,(H,18,20,22)/t14-/m0/s1" 
A1A5F InChIKey         InChI                1.06    YDEWJBKIEUSXQZ-AWEZNQCLSA-N                                                                                                                        
A1A5F SMILES_CANONICAL CACTVS               3.385   "Cc1ccc2O[C@@H](CCc2c1)C(=O)Nc3nnc4CCCCn34"                                                                                                        
A1A5F SMILES           CACTVS               3.385   "Cc1ccc2O[CH](CCc2c1)C(=O)Nc3nnc4CCCCn34"                                                                                                          
A1A5F SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cc1ccc2c(c1)CC[C@H](O2)C(=O)Nc3nnc4n3CCCC4"                                                                                                       
A1A5F SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cc1ccc2c(c1)CCC(O2)C(=O)Nc3nnc4n3CCCC4"                                                                                                           
# 
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 
A1A5F "SYSTEMATIC NAME" ACDLabs              14.52   "(2S)-6-methyl-N-[(4S)-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridin-3-yl]-3,4-dihydro-2H-1-benzopyran-2-carboxamide"  
A1A5F "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(2~{S})-6-methyl-~{N}-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-3,4-dihydro-2~{H}-chromene-2-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1A5F "Create component" 2024-09-09 RCSB 
A1A5F "Initial release"  2025-06-11 RCSB 
# 
