data_A1BIA
# 
_chem_comp.id                                    A1BIA 
_chem_comp.name                                  "N-(3-{bis[2-(pyridin-2-yl)ethyl]amino}propyl)-5-[(3aR,4R,6aS)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C27 H38 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                     2024-11-22 
_chem_comp.pdbx_modified_date                    2025-11-14 
_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                        510.695 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BIA 
_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        9EC5 
_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 
A1BIA C1  C1  C 0 1 N N N N N N 15.532 29.339 -8.501  -9.629  -1.093 1.392  C1  A1BIA 1  
A1BIA C2  C2  C 0 1 N N R N N N 17.797 29.321 -8.090  -10.082 0.031  -0.552 C2  A1BIA 2  
A1BIA C3  C3  C 0 1 N N N N N N 18.619 28.176 -7.530  -9.705  1.512  -0.755 C3  A1BIA 3  
A1BIA C4  C4  C 0 1 N N S N N N 17.445 29.059 -9.736  -8.891  -0.910 -0.768 C4  A1BIA 4  
A1BIA C5  C5  C 0 1 N N S N N N 18.173 27.813 -10.167 -7.602  -0.150 -1.138 C5  A1BIA 5  
A1BIA C6  C6  C 0 1 N N N N N N 17.552 27.172 -11.410 -6.380  -0.809 -0.493 C6  A1BIA 6  
A1BIA C7  C7  C 0 1 N N N N N N 18.408 26.013 -11.932 -5.109  -0.109 -0.978 C7  A1BIA 7  
A1BIA C8  C8  C 0 1 N N N N N N 17.692 25.333 -13.131 -3.887  -0.768 -0.333 C8  A1BIA 8  
A1BIA O1  O1  O 0 1 N N N N N N 14.320 29.421 -8.264  -9.707  -1.458 2.549  O1  A1BIA 9  
A1BIA C9  C9  C 0 1 N N N N N N 18.569 24.215 -13.789 -2.616  -0.068 -0.817 C9  A1BIA 10 
A1BIA C10 C10 C 0 1 N N N N N N 19.919 24.764 -14.363 -1.413  -0.717 -0.183 C10 A1BIA 11 
A1BIA C11 C11 C 0 1 N N N N N N 22.484 24.498 -14.664 0.994   -0.894 0.153  C11 A1BIA 12 
A1BIA C12 C12 C 0 1 N N N N N N 24.221 23.895 -16.699 3.487   -0.853 0.313  C12 A1BIA 13 
A1BIA S1  S1  S 0 1 N N N N N N 18.021 26.785 -8.612  -7.896  1.518  -0.422 S1  A1BIA 14 
A1BIA C13 C13 C 0 1 N N N N N N 23.417 24.667 -19.040 4.763   1.204  0.331  C13 A1BIA 15 
A1BIA N1  N1  N 0 1 N N N N N N 16.521 29.512 -7.508  -10.449 -0.178 0.858  N1  A1BIA 16 
A1BIA N2  N2  N 0 1 N N N N N N 16.006 29.082 -9.798  -8.711  -1.564 0.538  N2  A1BIA 17 
A1BIA C14 C14 C 0 1 N N N N N N 22.947 26.152 -19.312 5.808   1.983  -0.470 C14 A1BIA 18 
A1BIA C15 C15 C 0 1 Y N N N N N 22.905 27.012 -17.972 5.775   3.434  -0.063 C15 A1BIA 19 
A1BIA N3  N3  N 0 1 N N N N N N 21.147 24.050 -14.134 -0.175  -0.264 -0.464 N3  A1BIA 20 
A1BIA N4  N4  N 0 1 N N N N N N 24.600 24.586 -18.037 4.708   -0.182 -0.152 N4  A1BIA 21 
A1BIA C16 C16 C 0 1 Y N N N N N 24.144 28.088 -16.238 4.565   5.374  0.216  C16 A1BIA 22 
A1BIA C17 C17 C 0 1 Y N N N N N 22.964 28.500 -15.578 5.682   6.053  0.664  C17 A1BIA 23 
A1BIA C18 C18 C 0 1 Y N N N N N 21.726 28.146 -16.147 6.894   5.383  0.743  C18 A1BIA 24 
A1BIA C19 C19 C 0 1 Y N N N N N 21.681 27.395 -17.342 6.935   4.048  0.371  C19 A1BIA 25 
A1BIA C20 C20 C 0 1 N N N N N N 25.842 23.932 -18.685 5.907   -0.928 0.253  C20 A1BIA 26 
A1BIA C21 C21 C 0 1 N N N N N N 26.772 23.106 -17.697 6.064   -2.162 -0.637 C21 A1BIA 27 
A1BIA C22 C22 C 0 1 Y N N N N N 27.690 23.963 -16.663 7.358   -2.860 -0.305 C22 A1BIA 28 
A1BIA C23 C23 C 0 1 Y N N N N N 28.222 26.102 -15.687 9.647   -2.756 -0.070 C23 A1BIA 29 
A1BIA C24 C24 C 0 1 Y N N N N N 29.250 25.584 -14.865 9.710   -4.089 0.288  C24 A1BIA 30 
A1BIA C25 C25 C 0 1 Y N N N N N 29.480 24.194 -14.972 8.540   -4.831 0.343  C25 A1BIA 31 
A1BIA C26 C26 C 0 1 Y N N N N N 28.718 23.383 -15.855 7.344   -4.198 0.040  C26 A1BIA 32 
A1BIA C27 C27 C 0 1 N N N N N N 22.717 24.157 -16.213 2.266   -0.195 -0.332 C27 A1BIA 33 
A1BIA N5  N5  N 0 1 Y N N N N N 24.100 27.365 -17.396 4.641   4.104  -0.130 N5  A1BIA 34 
A1BIA N6  N6  N 0 1 Y N N N N N 27.485 25.315 -16.541 8.491   -2.188 -0.352 N6  A1BIA 35 
A1BIA O2  O2  O 0 1 N N N N N N 19.910 25.813 -14.998 -1.558  -1.648 0.582  O2  A1BIA 36 
A1BIA H02 H1  H 0 1 N N N N N N 18.387 30.247 -8.033  -10.905 -0.243 -1.212 H02 A1BIA 37 
A1BIA H05 H2  H 0 1 N N N N N N 18.394 27.993 -6.469  -9.910  1.825  -1.779 H05 A1BIA 38 
A1BIA H04 H3  H 0 1 N N N N N N 19.698 28.352 -7.651  -10.234 2.146  -0.044 H04 A1BIA 39 
A1BIA H07 H4  H 0 1 N N N N N N 17.855 29.919 -10.286 -9.127  -1.648 -1.536 H07 A1BIA 40 
A1BIA H08 H5  H 0 1 N N N N N N 19.245 28.009 -10.320 -7.483  -0.094 -2.220 H08 A1BIA 41 
A1BIA H10 H6  H 0 1 N N N N N N 16.552 26.791 -11.154 -6.451  -0.724 0.591  H10 A1BIA 42 
A1BIA H09 H7  H 0 1 N N N N N N 17.463 27.934 -12.198 -6.345  -1.862 -0.774 H09 A1BIA 43 
A1BIA H11 H8  H 0 1 N N N N N N 19.385 26.398 -12.260 -5.038  -0.194 -2.062 H11 A1BIA 44 
A1BIA H12 H9  H 0 1 N N N N N N 18.556 25.276 -11.128 -5.144  0.943  -0.697 H12 A1BIA 45 
A1BIA H14 H10 H 0 1 N N N N N N 16.754 24.883 -12.774 -3.958  -0.683 0.751  H14 A1BIA 46 
A1BIA H13 H11 H 0 1 N N N N N N 17.467 26.098 -13.889 -3.852  -1.821 -0.613 H13 A1BIA 47 
A1BIA H16 H12 H 0 1 N N N N N N 18.794 23.452 -13.029 -2.545  -0.154 -1.902 H16 A1BIA 48 
A1BIA H15 H13 H 0 1 N N N N N N 17.998 23.758 -14.610 -2.651  0.984  -0.537 H15 A1BIA 49 
A1BIA H17 H14 H 0 1 N N N N N N 22.560 25.588 -14.534 0.923   -0.809 1.237  H17 A1BIA 50 
A1BIA H18 H15 H 0 1 N N N N N N 23.272 24.003 -14.078 1.030   -1.947 -0.128 H18 A1BIA 51 
A1BIA H20 H16 H 0 1 N N N N N N 24.357 22.810 -16.823 3.523   -1.906 0.032  H20 A1BIA 52 
A1BIA H19 H17 H 0 1 N N N N N N 24.903 24.263 -15.918 3.416   -0.768 1.397  H19 A1BIA 53 
A1BIA H21 H18 H 0 1 N N N N N N 23.733 24.218 -19.993 5.036   1.211  1.387  H21 A1BIA 54 
A1BIA H22 H19 H 0 1 N N N N N N 22.569 24.099 -18.630 3.786   1.672  0.206  H22 A1BIA 55 
A1BIA H01 H20 H 0 1 N N N N N N 16.348 29.734 -6.548  -11.170 0.274  1.324  H01 A1BIA 56 
A1BIA H03 H21 H 0 1 N N N N N N 15.447 28.941 -10.615 -8.036  -2.228 0.746  H03 A1BIA 57 
A1BIA H23 H22 H 0 1 N N N N N N 23.647 26.624 -20.017 6.798   1.572  -0.272 H23 A1BIA 58 
A1BIA H24 H23 H 0 1 N N N N N N 21.940 26.132 -19.754 5.586   1.899  -1.534 H24 A1BIA 59 
A1BIA H06 H24 H 0 1 N N N N N N 21.111 23.210 -13.593 -0.059  0.481  -1.076 H06 A1BIA 60 
A1BIA H25 H26 H 0 1 N N N N N N 25.103 28.351 -15.817 3.618   5.889  0.152  H25 A1BIA 61 
A1BIA H26 H27 H 0 1 N N N N N N 23.011 29.071 -14.662 5.613   7.092  0.949  H26 A1BIA 62 
A1BIA H27 H28 H 0 1 N N N N N N 20.807 28.450 -15.668 7.784   5.887  1.089  H27 A1BIA 63 
A1BIA H28 H29 H 0 1 N N N N N N 20.732 27.113 -17.775 7.861   3.495  0.420  H28 A1BIA 64 
A1BIA H30 H30 H 0 1 N N N N N N 25.493 23.249 -19.473 6.785   -0.291 0.149  H30 A1BIA 65 
A1BIA H29 H31 H 0 1 N N N N N N 26.450 24.731 -19.135 5.806   -1.241 1.293  H29 A1BIA 66 
A1BIA H32 H32 H 0 1 N N N N N N 26.122 22.450 -17.099 5.230   -2.843 -0.466 H32 A1BIA 67 
A1BIA H31 H33 H 0 1 N N N N N N 27.447 22.492 -18.311 6.074   -1.857 -1.684 H31 A1BIA 68 
A1BIA H33 H34 H 0 1 N N N N N N 28.007 27.159 -15.642 10.555  -2.172 -0.115 H33 A1BIA 69 
A1BIA H34 H35 H 0 1 N N N N N N 29.823 26.211 -14.198 10.660  -4.549 0.521  H34 A1BIA 70 
A1BIA H35 H36 H 0 1 N N N N N N 30.252 23.738 -14.369 8.559   -5.874 0.619  H35 A1BIA 71 
A1BIA H36 H37 H 0 1 N N N N N N 28.916 22.323 -15.917 6.413   -4.745 0.072  H36 A1BIA 72 
A1BIA H38 H38 H 0 1 N N N N N N 22.135 23.252 -16.441 2.337   -0.280 -1.416 H38 A1BIA 73 
A1BIA H37 H39 H 0 1 N N N N N N 22.325 25.002 -16.798 2.231   0.858  -0.051 H37 A1BIA 74 
# 
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 
A1BIA C1  N1  SING N N 1  
A1BIA C1  O1  DOUB N N 2  
A1BIA C1  N2  SING N N 3  
A1BIA N1  C2  SING N N 4  
A1BIA S1  C3  SING N N 5  
A1BIA S1  C5  SING N N 6  
A1BIA C2  C3  SING N N 7  
A1BIA C2  C4  SING N N 8  
A1BIA N2  C4  SING N N 9  
A1BIA O2  C10 DOUB N N 10 
A1BIA N3  C10 SING N N 11 
A1BIA N3  C11 SING N N 12 
A1BIA C4  C5  SING N N 13 
A1BIA N4  C12 SING N N 14 
A1BIA N4  C13 SING N N 15 
A1BIA N4  C20 SING N N 16 
A1BIA C5  C6  SING N N 17 
A1BIA N5  C15 DOUB Y N 18 
A1BIA N5  C16 SING Y N 19 
A1BIA C6  C7  SING N N 20 
A1BIA N6  C22 DOUB Y N 21 
A1BIA N6  C23 SING Y N 22 
A1BIA C7  C8  SING N N 23 
A1BIA C8  C9  SING N N 24 
A1BIA C9  C10 SING N N 25 
A1BIA C11 C27 SING N N 26 
A1BIA C12 C27 SING N N 27 
A1BIA C13 C14 SING N N 28 
A1BIA C14 C15 SING N N 29 
A1BIA C15 C19 SING Y N 30 
A1BIA C16 C17 DOUB Y N 31 
A1BIA C17 C18 SING Y N 32 
A1BIA C18 C19 DOUB Y N 33 
A1BIA C20 C21 SING N N 34 
A1BIA C21 C22 SING N N 35 
A1BIA C22 C26 SING Y N 36 
A1BIA C23 C24 DOUB Y N 37 
A1BIA C24 C25 SING Y N 38 
A1BIA C25 C26 DOUB Y N 39 
A1BIA C2  H02 SING N N 40 
A1BIA C3  H05 SING N N 41 
A1BIA C3  H04 SING N N 42 
A1BIA C4  H07 SING N N 43 
A1BIA C5  H08 SING N N 44 
A1BIA C6  H10 SING N N 45 
A1BIA C6  H09 SING N N 46 
A1BIA C7  H11 SING N N 47 
A1BIA C7  H12 SING N N 48 
A1BIA C8  H14 SING N N 49 
A1BIA C8  H13 SING N N 50 
A1BIA C9  H16 SING N N 51 
A1BIA C9  H15 SING N N 52 
A1BIA C11 H17 SING N N 53 
A1BIA C11 H18 SING N N 54 
A1BIA C12 H20 SING N N 55 
A1BIA C12 H19 SING N N 56 
A1BIA C13 H21 SING N N 57 
A1BIA C13 H22 SING N N 58 
A1BIA N1  H01 SING N N 59 
A1BIA N2  H03 SING N N 60 
A1BIA C14 H23 SING N N 61 
A1BIA C14 H24 SING N N 62 
A1BIA N3  H06 SING N N 63 
A1BIA C16 H25 SING N N 64 
A1BIA C17 H26 SING N N 65 
A1BIA C18 H27 SING N N 66 
A1BIA C19 H28 SING N N 67 
A1BIA C20 H30 SING N N 68 
A1BIA C20 H29 SING N N 69 
A1BIA C21 H32 SING N N 70 
A1BIA C21 H31 SING N N 71 
A1BIA C23 H33 SING N N 72 
A1BIA C24 H34 SING N N 73 
A1BIA C25 H35 SING N N 74 
A1BIA C26 H36 SING N N 75 
A1BIA C27 H38 SING N N 76 
A1BIA C27 H37 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 
A1BIA SMILES           ACDLabs              14.52   "O=C1NC2C(CCCCC(=O)NCCCN(CCc3ccccn3)CCc3ccccn3)SCC2N1"                                                                                                                                                                        
A1BIA InChI            InChI                1.06    "InChI=1S/C27H38N6O2S/c34-25(11-2-1-10-24-26-23(20-36-24)31-27(35)32-26)30-16-7-17-33(18-12-21-8-3-5-14-28-21)19-13-22-9-4-6-15-29-22/h3-6,8-9,14-15,23-24,26H,1-2,7,10-13,16-20H2,(H,30,34)(H2,31,32,35)/t23-,24-,26-/m1/s1" 
A1BIA InChIKey         InChI                1.06    UQOFISLZDAPJQV-DGWZTRNLSA-N                                                                                                                                                                                                   
A1BIA SMILES_CANONICAL CACTVS               3.385   "O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCCN(CCc3ccccn3)CCc4ccccn4"                                                                                                                                                          
A1BIA SMILES           CACTVS               3.385   "O=C(CCCC[CH]1SC[CH]2NC(=O)N[CH]12)NCCCN(CCc3ccccn3)CCc4ccccn4"                                                                                                                                                               
A1BIA SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1ccnc(c1)CCN(CCCNC(=O)CCCC[C@H]2[C@@H]3[C@H](CS2)NC(=O)N3)CCc4ccccn4"                                                                                                                                                       
A1BIA SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1ccnc(c1)CCN(CCCNC(=O)CCCCC2C3C(CS2)NC(=O)N3)CCc4ccccn4"                                                                                                                                                                    
# 
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 
A1BIA "SYSTEMATIC NAME" ACDLabs              14.52   "N-(3-{bis[2-(pyridin-2-yl)ethyl]amino}propyl)-5-[(3aR,4R,6aS)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide"                                            
A1BIA "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "5-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]-~{N}-[3-[bis(2-pyridin-2-ylethyl)amino]propyl]pentanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BIA "Create component" 2024-11-22 RCSB 
A1BIA "Initial release"  2025-11-19 RCSB 
# 
