data_A1A4L
# 
_chem_comp.id                                    A1A4L 
_chem_comp.name                                  "2-[(4S)-5-ethyl-8-oxothieno[2',3':4,5]pyrrolo[1,2-d][1,2,4]triazin-7(8H)-yl]-N-(pyrimidin-4-yl)acetamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H14 N6 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-09-04 
_chem_comp.pdbx_modified_date                    2024-12-20 
_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                        354.386 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A4L 
_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        9DH3 
_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 
A1A4L C10 C1  C 0 1 Y N N N N N 125.190 127.419 177.966 -4.714 0.169  0.102  C10 A1A4L 1  
A1A4L C20 C2  C 0 1 Y N N N N N 125.615 129.429 186.934 4.006  1.183  -0.184 C20 A1A4L 2  
A1A4L C22 C3  C 0 1 Y N N N N N 124.699 128.008 188.927 5.814  -0.180 -1.277 C22 A1A4L 3  
A1A4L C24 C4  C 0 1 Y N N N N N 125.419 128.093 186.628 3.701  -0.156 -0.349 C24 A1A4L 4  
A1A4L C01 C5  C 0 1 N N N N N N 126.182 124.404 185.740 1.127  -3.895 -0.043 C01 A1A4L 5  
A1A4L C02 C6  C 0 1 N N N N N N 125.230 125.346 185.025 2.172  -2.799 -0.261 C02 A1A4L 6  
A1A4L C03 C7  C 0 1 N N N N N N 125.775 126.684 184.545 1.641  -1.488 0.259  C03 A1A4L 7  
A1A4L N04 N1  N 0 1 N N N N N N 126.220 126.739 183.325 0.464  -1.450 0.785  N04 A1A4L 8  
A1A4L N05 N2  N 0 1 N N N N N N 126.639 127.862 182.730 -0.091 -0.270 1.288  N05 A1A4L 9  
A1A4L C06 C8  C 0 1 N N N N N N 127.088 127.801 181.363 -1.434 -0.286 1.874  C06 A1A4L 10 
A1A4L C07 C9  C 0 1 N N N N N N 125.905 127.589 180.416 -2.454 -0.012 0.799  C07 A1A4L 11 
A1A4L O08 O1  O 0 1 N N N N N N 124.809 127.413 180.841 -2.096 0.178  -0.343 O08 A1A4L 12 
A1A4L N09 N3  N 0 1 N N N N N N 126.194 127.600 178.993 -3.766 0.022  1.108  N09 A1A4L 13 
A1A4L C11 C10 C 0 1 Y N N N N N 125.572 127.489 176.622 -6.076 0.100  0.396  C11 A1A4L 14 
A1A4L C12 C11 C 0 1 Y N N N N N 124.588 127.288 175.635 -6.979 0.259  -0.639 C12 A1A4L 15 
A1A4L N13 N4  N 0 1 Y N N N N N 123.328 127.063 176.019 -6.525 0.469  -1.866 N13 A1A4L 16 
A1A4L C14 C12 C 0 1 Y N N N N N 123.003 127.006 177.313 -5.232 0.529  -2.110 C14 A1A4L 17 
A1A4L N15 N5  N 0 1 Y N N N N N 123.909 127.187 178.267 -4.337 0.383  -1.155 N15 A1A4L 18 
A1A4L C16 C13 C 0 1 N N N N N N 126.638 128.980 183.464 0.608  0.886  1.234  C16 A1A4L 19 
A1A4L O17 O2  O 0 1 N N N N N N 127.012 129.997 182.974 0.140  1.924  1.668  O17 A1A4L 20 
A1A4L C18 C14 C 0 1 Y N N N N N 126.224 128.958 184.817 1.947  0.851  0.638  C18 A1A4L 21 
A1A4L C19 C15 C 0 1 Y N N N N N 126.094 130.014 185.771 2.905  1.811  0.429  C19 A1A4L 22 
A1A4L S21 S1  S 0 1 Y N N N N N 125.109 129.611 188.544 5.617  1.503  -0.817 S21 A1A4L 23 
A1A4L C23 C16 C 0 1 Y N N N N N 124.913 127.308 187.756 4.733  -0.878 -0.960 C23 A1A4L 24 
A1A4L N25 N6  N 0 1 Y N N N N N 125.803 127.804 185.358 2.427  -0.358 0.163  N25 A1A4L 25 
A1A4L H1  H1  H 0 1 N N N N N N 124.350 127.623 189.873 6.694  -0.589 -1.752 H1  A1A4L 26 
A1A4L H2  H2  H 0 1 N N N N N N 125.646 123.486 186.024 0.212  -3.636 -0.576 H2  A1A4L 27 
A1A4L H3  H3  H 0 1 N N N N N N 127.017 124.149 185.071 1.511  -4.844 -0.420 H3  A1A4L 28 
A1A4L H4  H4  H 0 1 N N N N N N 126.573 124.894 186.644 0.913  -3.987 1.022  H4  A1A4L 29 
A1A4L H5  H5  H 0 1 N N N N N N 124.401 125.559 185.716 3.087  -3.058 0.272  H5  A1A4L 30 
A1A4L H6  H6  H 0 1 N N N N N N 124.845 124.814 184.143 2.385  -2.708 -1.326 H6  A1A4L 31 
A1A4L H7  H7  H 0 1 N N N N N N 127.794 126.965 181.252 -1.626 -1.263 2.316  H7  A1A4L 32 
A1A4L H8  H8  H 0 1 N N N N N N 127.592 128.744 181.106 -1.503 0.482  2.645  H8  A1A4L 33 
A1A4L H9  H9  H 0 1 N N N N N N 127.141 127.741 178.706 -4.048 -0.056 2.033  H9  A1A4L 34 
A1A4L H10 H10 H 0 1 N N N N N N 126.597 127.692 176.348 -6.416 -0.072 1.406  H10 A1A4L 35 
A1A4L H11 H11 H 0 1 N N N N N N 124.847 127.315 174.587 -8.041 0.211  -0.449 H11 A1A4L 36 
A1A4L H12 H12 H 0 1 N N N N N N 121.978 126.808 177.591 -4.896 0.701  -3.122 H12 A1A4L 37 
A1A4L H13 H13 H 0 1 N N N N N N 126.323 131.058 185.617 2.830  2.856  0.691  H13 A1A4L 38 
A1A4L H14 H14 H 0 1 N N N N N N 124.719 126.248 187.677 4.654  -1.937 -1.160 H14 A1A4L 39 
# 
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 
A1A4L C12 N13 DOUB Y N 1  
A1A4L C12 C11 SING Y N 2  
A1A4L N13 C14 SING Y N 3  
A1A4L C11 C10 DOUB Y N 4  
A1A4L C14 N15 DOUB Y N 5  
A1A4L C10 N15 SING Y N 6  
A1A4L C10 N09 SING N N 7  
A1A4L N09 C07 SING N N 8  
A1A4L C07 O08 DOUB N N 9  
A1A4L C07 C06 SING N N 10 
A1A4L C06 N05 SING N N 11 
A1A4L N05 N04 SING N N 12 
A1A4L N05 C16 SING N N 13 
A1A4L O17 C16 DOUB N N 14 
A1A4L N04 C03 DOUB N N 15 
A1A4L C16 C18 SING N N 16 
A1A4L C03 C02 SING N N 17 
A1A4L C03 N25 SING N N 18 
A1A4L C18 N25 SING Y N 19 
A1A4L C18 C19 DOUB Y N 20 
A1A4L C02 C01 SING N N 21 
A1A4L N25 C24 SING Y N 22 
A1A4L C19 C20 SING Y N 23 
A1A4L C24 C20 DOUB Y N 24 
A1A4L C24 C23 SING Y N 25 
A1A4L C20 S21 SING Y N 26 
A1A4L C23 C22 DOUB Y N 27 
A1A4L S21 C22 SING Y N 28 
A1A4L C22 H1  SING N N 29 
A1A4L C01 H2  SING N N 30 
A1A4L C01 H3  SING N N 31 
A1A4L C01 H4  SING N N 32 
A1A4L C02 H5  SING N N 33 
A1A4L C02 H6  SING N N 34 
A1A4L C06 H7  SING N N 35 
A1A4L C06 H8  SING N N 36 
A1A4L N09 H9  SING N N 37 
A1A4L C11 H10 SING N N 38 
A1A4L C12 H11 SING N N 39 
A1A4L C14 H12 SING N N 40 
A1A4L C19 H13 SING N N 41 
A1A4L C23 H14 SING N N 42 
# 
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 
A1A4L SMILES           ACDLabs              14.52 "O=C1N(N=C(CC)n2c3ccsc3cc12)CC(=O)Nc1ccncn1"                                                                                            
A1A4L InChI            InChI                1.06  "InChI=1S/C16H14N6O2S/c1-2-14-20-21(8-15(23)19-13-3-5-17-9-18-13)16(24)11-7-12-10(22(11)14)4-6-25-12/h3-7,9H,2,8H2,1H3,(H,17,18,19,23)" 
A1A4L InChIKey         InChI                1.06  CWNJFZLUBUHIRK-UHFFFAOYSA-N                                                                                                             
A1A4L SMILES_CANONICAL CACTVS               3.385 "CCC1=NN(CC(=O)Nc2ccncn2)C(=O)c3cc4sccc4n13"                                                                                            
A1A4L SMILES           CACTVS               3.385 "CCC1=NN(CC(=O)Nc2ccncn2)C(=O)c3cc4sccc4n13"                                                                                            
A1A4L SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCC1=NN(C(=O)c2n1c3ccsc3c2)CC(=O)Nc4ccncn4"                                                                                            
A1A4L SMILES           "OpenEye OEToolkits" 2.0.7 "CCC1=NN(C(=O)c2n1c3ccsc3c2)CC(=O)Nc4ccncn4"                                                                                            
# 
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 
A1A4L "SYSTEMATIC NAME" ACDLabs              14.52 "2-[(4S)-5-ethyl-8-oxothieno[2',3':4,5]pyrrolo[1,2-d][1,2,4]triazin-7(8H)-yl]-N-(pyrimidin-4-yl)acetamide"                                 
A1A4L "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-(12-ethyl-9-oxidanylidene-5-thia-1,10,11-triazatricyclo[6.4.0.0^{2,6}]dodeca-2(6),3,7,11-tetraen-10-yl)-~{N}-pyrimidin-4-yl-ethanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1A4L "Create component" 2024-09-04 RCSB 
A1A4L "Initial release"  2024-12-25 RCSB 
# 
