data_A1A12
# 
_chem_comp.id                                    A1A12 
_chem_comp.name                                  "methyl [(4S,6M,10aM)-6-(1H-indol-3-yl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H21 N5 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-08-14 
_chem_comp.pdbx_modified_date                    2025-08-15 
_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                        415.445 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A12 
_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        9D5O 
_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 
A1A12 C10 C1  C 0 1 Y N N N N N -12.025 40.991 -43.179 1.610  -2.303 0.306  C10 A1A12 1  
A1A12 C12 C2  C 0 1 Y N N N N N -10.886 39.505 -44.336 3.752  -1.738 0.688  C12 A1A12 2  
A1A12 C13 C3  C 0 1 Y N N N N N -10.457 38.381 -45.092 5.123  -1.682 0.915  C13 A1A12 3  
A1A12 C14 C4  C 0 1 Y N N N N N -9.133  38.289 -45.506 5.742  -0.463 1.083  C14 A1A12 4  
A1A12 C15 C5  C 0 1 Y N N N N N -8.224  39.299 -45.182 5.011  0.715  1.028  C15 A1A12 5  
A1A12 C16 C6  C 0 1 Y N N N N N -8.646  40.401 -44.440 3.652  0.681  0.805  C16 A1A12 6  
A1A12 C19 C7  C 0 1 Y N N N N N -11.381 42.764 -40.447 -0.868 -1.789 -0.881 C19 A1A12 7  
A1A12 C20 C8  C 0 1 Y N N N N N -12.032 43.438 -39.423 -2.044 -2.474 -1.110 C20 A1A12 8  
A1A12 C22 C9  C 0 1 N N N N N N -12.731 43.484 -37.177 -3.309 -4.196 -2.154 C22 A1A12 9  
A1A12 C24 C10 C 0 1 Y N N N N N -11.699 45.514 -40.589 -3.201 -1.003 0.386  C24 A1A12 10 
A1A12 C27 C11 C 0 1 Y N N N N N -11.307 46.597 -43.369 -2.841 0.989  2.570  C27 A1A12 11 
A1A12 C31 C12 C 0 1 Y N N N N N -9.360  45.585 -43.260 -1.386 1.971  1.293  C31 A1A12 12 
A1A12 C17 C13 C 0 1 Y N N N N N -9.995  40.495 -44.018 3.013  -0.545 0.634  C17 A1A12 13 
A1A12 C18 C14 C 0 1 Y N N N N N -10.890 43.497 -41.573 -0.838 -0.699 0.002  C18 A1A12 14 
A1A12 C23 C15 C 0 1 Y N N N N N -12.191 44.813 -39.503 -3.214 -2.084 -0.470 C23 A1A12 15 
A1A12 C25 C16 C 0 1 Y N N N N N -11.045 44.818 -41.672 -2.023 -0.304 0.626  C25 A1A12 16 
A1A12 C28 C17 C 0 1 N N N N N N -12.753 47.066 -43.156 -3.759 -0.028 3.196  C28 A1A12 17 
A1A12 C01 C18 C 0 1 N N N N N N -4.598  41.866 -43.331 0.636  2.794  -4.497 C01 A1A12 18 
A1A12 C03 C19 C 0 1 N N N N N N -5.938  43.738 -42.886 -0.020 2.464  -2.229 C03 A1A12 19 
A1A12 C05 C20 C 0 1 N N N N N N -6.972  44.714 -43.447 -1.017 2.092  -1.162 C05 A1A12 20 
A1A12 C06 C21 C 0 1 N N S N N N -8.299  44.552 -42.738 -0.363 2.222  0.215  C06 A1A12 21 
A1A12 C08 C22 C 0 1 N N N N N N -10.166 42.762 -42.682 0.454  -0.047 0.248  C08 A1A12 22 
A1A12 C09 C23 C 0 1 Y N N N N N -10.718 41.465 -43.268 1.617  -0.944 0.385  C09 A1A12 23 
A1A12 N07 N1  N 0 1 N N N N N N -8.813  43.197 -42.963 0.695  1.215  0.359  N07 A1A12 24 
A1A12 N11 N2  N 0 1 Y N N N N N -12.100 39.833 -43.816 2.870  -2.779 0.488  N11 A1A12 25 
A1A12 N26 N3  N 0 1 Y N N N N N -10.574 45.624 -42.710 -2.075 0.814  1.461  N26 A1A12 26 
A1A12 N29 N4  N 0 1 Y N N N N N -10.504 47.130 -44.304 -2.629 2.210  2.990  N29 A1A12 27 
A1A12 N30 N5  N 0 1 Y N N N N N -9.263  46.498 -44.254 -1.771 2.793  2.226  N30 A1A12 28 
A1A12 O02 O1  O 0 1 N N N N N N -5.005  43.143 -43.740 -0.376 2.423  -3.523 O02 A1A12 29 
A1A12 O04 O2  O 0 1 N N N N N N -5.937  43.476 -41.730 1.099  2.798  -1.921 O04 A1A12 30 
A1A12 O21 O3  O 0 1 N N N N N N -12.519 42.722 -38.325 -2.058 -3.533 -1.963 O21 A1A12 31 
A1A12 H1  H1  H 0 1 N N N N N N -12.841 41.486 -42.674 0.735  -2.911 0.130  H1  A1A12 32 
A1A12 H2  H2  H 0 1 N N N N N N -11.158 37.599 -45.345 5.701  -2.593 0.959  H2  A1A12 33 
A1A12 H3  H3  H 0 1 N N N N N N -8.806  37.434 -46.080 6.807  -0.424 1.259  H3  A1A12 34 
A1A12 H4  H4  H 0 1 N N N N N N -7.196  39.226 -45.506 5.510  1.664  1.162  H4  A1A12 35 
A1A12 H5  H5  H 0 1 N N N N N N -7.945  41.183 -44.187 3.086  1.599  0.764  H5  A1A12 36 
A1A12 H6  H6  H 0 1 N N N N N N -11.246 41.694 -40.394 0.038  -2.098 -1.382 H6  A1A12 37 
A1A12 H7  H7  H 0 1 N N N N N N -13.112 42.838 -36.372 -4.038 -3.489 -2.551 H7  A1A12 38 
A1A12 H8  H8  H 0 1 N N N N N N -11.782 43.942 -36.861 -3.181 -5.019 -2.856 H8  A1A12 39 
A1A12 H9  H9  H 0 1 N N N N N N -13.466 44.274 -37.392 -3.663 -4.585 -1.199 H9  A1A12 40 
A1A12 H10 H10 H 0 1 N N N N N N -11.805 46.588 -40.627 -4.113 -0.702 0.882  H10 A1A12 41 
A1A12 H11 H11 H 0 1 N N N N N N -12.703 45.340 -38.712 -4.134 -2.620 -0.650 H11 A1A12 42 
A1A12 H12 H12 H 0 1 N N N N N N -12.987 47.869 -43.870 -3.186 -0.675 3.860  H12 A1A12 43 
A1A12 H13 H13 H 0 1 N N N N N N -13.440 46.222 -43.316 -4.533 0.484  3.768  H13 A1A12 44 
A1A12 H14 H14 H 0 1 N N N N N N -12.869 47.443 -42.129 -4.223 -0.629 2.414  H14 A1A12 45 
A1A12 H15 H15 H 0 1 N N N N N N -3.868  41.466 -44.050 0.219  2.718  -5.501 H15 A1A12 46 
A1A12 H16 H16 H 0 1 N N N N N N -4.135  41.930 -42.335 0.958  3.819  -4.313 H16 A1A12 47 
A1A12 H17 H17 H 0 1 N N N N N N -5.472  41.199 -43.287 1.490  2.123  -4.406 H17 A1A12 48 
A1A12 H18 H18 H 0 1 N N N N N N -6.611  45.743 -43.306 -1.877 2.760  -1.220 H18 A1A12 49 
A1A12 H19 H19 H 0 1 N N N N N N -7.110  44.517 -44.520 -1.345 1.064  -1.313 H19 A1A12 50 
A1A12 H20 H20 H 0 1 N N N N N N -8.154  44.719 -41.661 0.059  3.221  0.331  H20 A1A12 51 
A1A12 H24 H24 H 0 1 N N N N N N -12.928 39.280 -43.903 3.114  -3.718 0.476  H24 A1A12 52 
# 
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 
A1A12 C14 C15 DOUB Y N 1  
A1A12 C14 C13 SING Y N 2  
A1A12 C15 C16 SING Y N 3  
A1A12 C13 C12 DOUB Y N 4  
A1A12 C16 C17 DOUB Y N 5  
A1A12 C12 C17 SING Y N 6  
A1A12 C12 N11 SING Y N 7  
A1A12 N29 N30 SING Y N 8  
A1A12 N29 C27 DOUB Y N 9  
A1A12 N30 C31 DOUB Y N 10 
A1A12 C17 C09 SING Y N 11 
A1A12 N11 C10 SING Y N 12 
A1A12 O02 C01 SING N N 13 
A1A12 O02 C03 SING N N 14 
A1A12 C05 C03 SING N N 15 
A1A12 C05 C06 SING N N 16 
A1A12 C27 C28 SING N N 17 
A1A12 C27 N26 SING Y N 18 
A1A12 C09 C10 DOUB Y N 19 
A1A12 C09 C08 SING N N 20 
A1A12 C31 C06 SING N N 21 
A1A12 C31 N26 SING Y N 22 
A1A12 N07 C06 SING N N 23 
A1A12 N07 C08 DOUB N N 24 
A1A12 C03 O04 DOUB N N 25 
A1A12 N26 C25 SING N N 26 
A1A12 C08 C18 SING N N 27 
A1A12 C25 C18 DOUB Y N 28 
A1A12 C25 C24 SING Y N 29 
A1A12 C18 C19 SING Y N 30 
A1A12 C24 C23 DOUB Y N 31 
A1A12 C19 C20 DOUB Y N 32 
A1A12 C23 C20 SING Y N 33 
A1A12 C20 O21 SING N N 34 
A1A12 O21 C22 SING N N 35 
A1A12 C10 H1  SING N N 36 
A1A12 C13 H2  SING N N 37 
A1A12 C14 H3  SING N N 38 
A1A12 C15 H4  SING N N 39 
A1A12 C16 H5  SING N N 40 
A1A12 C19 H6  SING N N 41 
A1A12 C22 H7  SING N N 42 
A1A12 C22 H8  SING N N 43 
A1A12 C22 H9  SING N N 44 
A1A12 C24 H10 SING N N 45 
A1A12 C23 H11 SING N N 46 
A1A12 C28 H12 SING N N 47 
A1A12 C28 H13 SING N N 48 
A1A12 C28 H14 SING N N 49 
A1A12 C01 H15 SING N N 50 
A1A12 C01 H16 SING N N 51 
A1A12 C01 H17 SING N N 52 
A1A12 C05 H18 SING N N 53 
A1A12 C05 H19 SING N N 54 
A1A12 C06 H20 SING N N 55 
A1A12 N11 H24 SING N N 56 
# 
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 
A1A12 SMILES           ACDLabs              12.01 "O=C(OC)CC1N=C(c2cc(OC)ccc2n2c(C)nnc12)c1c[NH]c2ccccc21"                                                                                                        
A1A12 InChI            InChI                1.06  "InChI=1S/C23H21N5O3/c1-13-26-27-23-19(11-21(29)31-3)25-22(17-12-24-18-7-5-4-6-15(17)18)16-10-14(30-2)8-9-20(16)28(13)23/h4-10,12,19,24H,11H2,1-3H3/t19-/m0/s1" 
A1A12 InChIKey         InChI                1.06  YGHWBBGWCJTVIN-IBGZPJMESA-N                                                                                                                                     
A1A12 SMILES_CANONICAL CACTVS               3.385 "COC(=O)C[C@@H]1N=C(c2c[nH]c3ccccc23)c4cc(OC)ccc4n5c(C)nnc15"                                                                                                   
A1A12 SMILES           CACTVS               3.385 "COC(=O)C[CH]1N=C(c2c[nH]c3ccccc23)c4cc(OC)ccc4n5c(C)nnc15"                                                                                                     
A1A12 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1nnc2n1-c3ccc(cc3C(=N[C@H]2CC(=O)OC)c4c[nH]c5c4cccc5)OC"                                                                                                     
A1A12 SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1nnc2n1-c3ccc(cc3C(=NC2CC(=O)OC)c4c[nH]c5c4cccc5)OC"                                                                                                         
# 
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 
A1A12 "SYSTEMATIC NAME" ACDLabs              12.01 "methyl [(4S,6M,10aM)-6-(1H-indol-3-yl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate"      
A1A12 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "methyl 2-[(4~{S})-6-(1~{H}-indol-3-yl)-8-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]ethanoate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1A12 "Create component" 2024-08-14 RCSB 
A1A12 "Initial release"  2025-08-20 RCSB 
# 
