data_A1BLH
# 
_chem_comp.id                                    A1BLH 
_chem_comp.name                                  "N-(5-{bis[(pyridin-2-yl)methyl]amino}pentyl)-5-[(3aS,4S,6aR)-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                     2024-12-16 
_chem_comp.pdbx_modified_date                    2025-12-12 
_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                     A1BLH 
_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        9MFZ 
_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 
A1BLH C4  C1  C 0 1 N N N N N N -33.267 -9.836  4.020  -10.530 1.348  -1.462 C4  A1BLH 1  
A1BLH N3  N1  N 0 1 N N N N N N -38.355 -7.386  -1.855 -0.975  0.149  -0.299 N3  A1BLH 2  
A1BLH C2  C2  C 0 1 N N S N N N -35.512 -10.971 4.301  -9.667  -0.854 -0.494 C2  A1BLH 3  
A1BLH N1  N2  N 0 1 N N N N N N -35.519 -12.423 4.321  -9.514  -0.928 0.967  N1  A1BLH 4  
A1BLH C6  C3  C 0 1 N N N N N N -36.533 -10.918 1.971  -7.163  -0.566 -0.234 C6  A1BLH 5  
A1BLH C5  C4  C 0 1 N N S N N N -35.543 -10.322 2.927  -8.377  -0.257 -1.111 C5  A1BLH 6  
A1BLH C8  C5  C 0 1 N N N N N N -37.678 -10.681 -0.283 -4.678  -0.384 -0.053 C8  A1BLH 7  
A1BLH C1  C6  C 0 1 N N N N N N -34.427 -12.924 4.924  -10.471 -0.189 1.546  C1  A1BLH 8  
A1BLH C10 C7  C 0 1 N N N N N N -38.729 -8.551  -1.186 -2.211  -0.196 0.115  C10 A1BLH 9  
A1BLH C11 C8  C 0 1 N N N N N N -39.075 -6.132  -1.732 0.188   -0.147 0.541  C11 A1BLH 10 
A1BLH C12 C9  C 0 1 N N N N N N -38.800 -5.349  -0.506 1.458   0.345  -0.155 C12 A1BLH 11 
A1BLH C13 C10 C 0 1 N N N N N N -39.680 -4.068  -0.504 2.673   0.036  0.722  C13 A1BLH 12 
A1BLH C14 C11 C 0 1 N N N N N N -39.735 -3.327  0.898  3.944   0.528  0.026  C14 A1BLH 13 
A1BLH C15 C12 C 0 1 N N N N N N -41.099 -2.673  1.270  5.158   0.218  0.903  C15 A1BLH 14 
A1BLH C16 C13 C 0 1 N N N N N N -41.370 -3.269  3.615  7.533   0.628  1.141  C16 A1BLH 15 
A1BLH C17 C14 C 0 1 Y N N N N N -42.826 -3.617  3.943  8.658   1.457  0.578  C17 A1BLH 16 
A1BLH C18 C15 C 0 1 Y N N N N N -43.165 -4.908  4.420  8.810   2.770  0.985  C18 A1BLH 17 
A1BLH C19 C16 C 0 1 Y N N N N N -44.488 -5.206  4.715  9.849   3.524  0.461  C19 A1BLH 18 
A1BLH C20 C17 C 0 1 Y N N N N N -45.467 -4.232  4.532  10.700  2.927  -0.456 C20 A1BLH 19 
A1BLH C21 C18 C 0 1 Y N N N N N -45.054 -2.972  4.046  10.486  1.610  -0.815 C21 A1BLH 20 
A1BLH C22 C19 C 0 1 N N N N N N -39.873 -1.351  3.079  6.633   -0.069 -0.996 C22 A1BLH 21 
A1BLH C23 C20 C 0 1 Y N N N N N -40.001 -0.514  4.327  6.886   -1.514 -0.650 C23 A1BLH 22 
A1BLH C24 C21 C 0 1 Y N N N N N -41.562 0.435   5.774  8.372   -3.155 -0.013 C24 A1BLH 23 
A1BLH C25 C22 C 0 1 Y N N N N N -40.539 0.960   6.578  7.377   -4.114 -0.021 C25 A1BLH 24 
A1BLH C26 C23 C 0 1 Y N N N N N -39.207 0.699   6.231  6.085   -3.745 -0.364 C26 A1BLH 25 
A1BLH C27 C24 C 0 1 Y N N N N N -38.858 0.044   5.066  5.841   -2.419 -0.684 C27 A1BLH 26 
A1BLH C3  C25 C 0 1 N N R N N N -34.137 -10.627 4.990  -10.883 0.059  -0.694 C3  A1BLH 27 
A1BLH C7  C26 C 0 1 N N N N N N -36.749 -10.051 0.737  -5.892  -0.074 -0.930 C7  A1BLH 28 
A1BLH C9  C27 C 0 1 N N N N N N -37.978 -9.801  -1.464 -3.407  0.109  -0.749 C9  A1BLH 29 
A1BLH N2  N3  N 0 1 N N N N N N -33.582 -11.931 5.346  -11.295 0.409  0.675  N2  A1BLH 30 
A1BLH N4  N4  N 0 1 N N N N N N -41.136 -2.127  2.680  6.378   0.691  0.235  N4  A1BLH 31 
A1BLH N5  N5  N 0 1 Y N N N N N -43.769 -2.637  3.747  9.491   0.921  -0.292 N5  A1BLH 32 
A1BLH N6  N6  N 0 1 Y N N N N N -41.330 -0.292  4.656  8.103   -1.902 -0.323 N6  A1BLH 33 
A1BLH O1  O1  O 0 1 N N N N N N -34.191 -14.153 5.039  -10.581 -0.072 2.751  O1  A1BLH 34 
A1BLH O2  O2  O 0 1 N N N N N N -39.683 -8.549  -0.344 -2.359  -0.753 1.182  O2  A1BLH 35 
A1BLH S1  S1  S 0 1 N N N N N N -33.766 -10.469 2.392  -8.734  1.548  -1.124 S1  A1BLH 36 
A1BLH H06 H1  H 0 1 N N N N N N -32.199 -10.025 4.205  -10.711 1.222  -2.530 H06 A1BLH 37 
A1BLH H07 H2  H 0 1 N N N N N N -33.468 -8.758  4.101  -11.094 2.196  -1.074 H07 A1BLH 38 
A1BLH H05 H3  H 0 1 N N N N N N -37.551 -7.416  -2.449 -0.856  0.594  -1.152 H05 A1BLH 39 
A1BLH H02 H4  H 0 1 N N N N N N -36.330 -10.571 4.918  -9.865  -1.842 -0.909 H02 A1BLH 40 
A1BLH H01 H5  H 0 1 N N N N N N -36.250 -12.984 3.932  -8.830  -1.431 1.437  H01 A1BLH 41 
A1BLH H11 H6  H 0 1 N N N N N N -36.164 -11.903 1.650  -7.270  -0.062 0.726  H11 A1BLH 42 
A1BLH H10 H7  H 0 1 N N N N N N -37.495 -11.039 2.490  -7.095  -1.642 -0.074 H10 A1BLH 43 
A1BLH H09 H8  H 0 1 N N N N N N -35.734 -9.244  3.035  -8.226  -0.629 -2.124 H09 A1BLH 44 
A1BLH H15 H9  H 0 1 N N N N N N -37.211 -11.606 -0.651 -4.785  0.121  0.907  H15 A1BLH 45 
A1BLH H14 H10 H 0 1 N N N N N N -38.627 -10.924 0.217  -4.610  -1.460 0.107  H14 A1BLH 46 
A1BLH H19 H11 H 0 1 N N N N N N -38.813 -5.506  -2.598 0.081   0.357  1.501  H19 A1BLH 47 
A1BLH H18 H12 H 0 1 N N N N N N -40.151 -6.357  -1.754 0.255   -1.223 0.702  H18 A1BLH 48 
A1BLH H20 H13 H 0 1 N N N N N N -39.036 -5.958  0.379  1.565   -0.159 -1.115 H20 A1BLH 49 
A1BLH H21 H14 H 0 1 N N N N N N -37.738 -5.065  -0.483 1.391   1.421  -0.315 H21 A1BLH 50 
A1BLH H23 H15 H 0 1 N N N N N N -39.275 -3.368  -1.250 2.566   0.540  1.683  H23 A1BLH 51 
A1BLH H22 H16 H 0 1 N N N N N N -40.705 -4.351  -0.786 2.740   -1.040 0.883  H22 A1BLH 52 
A1BLH H25 H17 H 0 1 N N N N N N -39.491 -4.063  1.678  4.051   0.023  -0.934 H25 A1BLH 53 
A1BLH H24 H18 H 0 1 N N N N N N -38.972 -2.534  0.890  3.876   1.604  -0.134 H24 A1BLH 54 
A1BLH H26 H19 H 0 1 N N N N N N -41.889 -3.432  1.169  5.051   0.723  1.864  H26 A1BLH 55 
A1BLH H27 H20 H 0 1 N N N N N N -41.292 -1.846  0.570  5.226   -0.858 1.064  H27 A1BLH 56 
A1BLH H29 H21 H 0 1 N N N N N N -40.908 -4.162  3.169  7.859   -0.407 1.242  H29 A1BLH 57 
A1BLH H28 H22 H 0 1 N N N N N N -40.865 -3.030  4.563  7.249   1.017  2.119  H28 A1BLH 58 
A1BLH H30 H23 H 0 1 N N N N N N -42.398 -5.656  4.553  8.127   3.202  1.702  H30 A1BLH 59 
A1BLH H31 H24 H 0 1 N N N N N N -44.756 -6.185  5.083  9.991   4.552  0.761  H31 A1BLH 60 
A1BLH H32 H25 H 0 1 N N N N N N -46.505 -4.433  4.754  11.520  3.484  -0.885 H32 A1BLH 61 
A1BLH H33 H26 H 0 1 N N N N N N -45.814 -2.218  3.901  11.145  1.138  -1.529 H33 A1BLH 62 
A1BLH H34 H27 H 0 1 N N N N N N -39.063 -2.078  3.238  7.506   0.341  -1.503 H34 A1BLH 63 
A1BLH H35 H28 H 0 1 N N N N N N -39.607 -0.683  2.247  5.765   0.000  -1.652 H35 A1BLH 64 
A1BLH H36 H29 H 0 1 N N N N N N -42.586 0.620   6.062  9.381   -3.435 0.254  H36 A1BLH 65 
A1BLH H37 H30 H 0 1 N N N N N N -40.774 1.554   7.448  7.603   -5.138 0.238  H37 A1BLH 66 
A1BLH H38 H31 H 0 1 N N N N N N -38.423 1.022   6.900  5.288   -4.473 -0.379 H38 A1BLH 67 
A1BLH H39 H32 H 0 1 N N N N N N -37.837 -0.050  4.728  4.847   -2.096 -0.957 H39 A1BLH 68 
A1BLH H04 H33 H 0 1 N N N N N N -34.327 -10.027 5.892  -11.680 -0.480 -1.207 H04 A1BLH 69 
A1BLH H13 H34 H 0 1 N N N N N N -37.180 -9.091  1.056  -5.785  -0.578 -1.890 H13 A1BLH 70 
A1BLH H12 H35 H 0 1 N N N N N N -35.774 -9.874  0.259  -5.960  1.002  -1.091 H12 A1BLH 71 
A1BLH H16 H36 H 0 1 N N N N N N -37.019 -9.519  -1.923 -3.300  -0.396 -1.709 H16 A1BLH 72 
A1BLH H17 H37 H 0 1 N N N N N N -38.567 -10.392 -2.180 -3.475  1.185  -0.910 H17 A1BLH 73 
A1BLH H03 H38 H 0 1 N N N N N N -32.716 -12.077 5.825  -12.043 0.980  0.909  H03 A1BLH 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 
A1BLH C1  N1  SING N N 1  
A1BLH C1  O1  DOUB N N 2  
A1BLH C1  N2  SING N N 3  
A1BLH N1  C2  SING N N 4  
A1BLH S1  C4  SING N N 5  
A1BLH S1  C5  SING N N 6  
A1BLH C2  C3  SING N N 7  
A1BLH C2  C5  SING N N 8  
A1BLH N2  C3  SING N N 9  
A1BLH O2  C10 DOUB N N 10 
A1BLH C3  C4  SING N N 11 
A1BLH N3  C10 SING N N 12 
A1BLH N3  C11 SING N N 13 
A1BLH N4  C15 SING N N 14 
A1BLH N4  C16 SING N N 15 
A1BLH N4  C22 SING N N 16 
A1BLH C5  C6  SING N N 17 
A1BLH N5  C17 DOUB Y N 18 
A1BLH N5  C21 SING Y N 19 
A1BLH C6  C7  SING N N 20 
A1BLH N6  C23 DOUB Y N 21 
A1BLH N6  C24 SING Y N 22 
A1BLH C7  C8  SING N N 23 
A1BLH C8  C9  SING N N 24 
A1BLH C9  C10 SING N N 25 
A1BLH C11 C12 SING N N 26 
A1BLH C12 C13 SING N N 27 
A1BLH C13 C14 SING N N 28 
A1BLH C14 C15 SING N N 29 
A1BLH C16 C17 SING N N 30 
A1BLH C17 C18 SING Y N 31 
A1BLH C18 C19 DOUB Y N 32 
A1BLH C19 C20 SING Y N 33 
A1BLH C20 C21 DOUB Y N 34 
A1BLH C22 C23 SING N N 35 
A1BLH C23 C27 SING Y N 36 
A1BLH C24 C25 DOUB Y N 37 
A1BLH C25 C26 SING Y N 38 
A1BLH C26 C27 DOUB Y N 39 
A1BLH C4  H06 SING N N 40 
A1BLH C4  H07 SING N N 41 
A1BLH N3  H05 SING N N 42 
A1BLH C2  H02 SING N N 43 
A1BLH N1  H01 SING N N 44 
A1BLH C6  H11 SING N N 45 
A1BLH C6  H10 SING N N 46 
A1BLH C5  H09 SING N N 47 
A1BLH C8  H15 SING N N 48 
A1BLH C8  H14 SING N N 49 
A1BLH C11 H19 SING N N 50 
A1BLH C11 H18 SING N N 51 
A1BLH C12 H20 SING N N 52 
A1BLH C12 H21 SING N N 53 
A1BLH C13 H23 SING N N 54 
A1BLH C13 H22 SING N N 55 
A1BLH C14 H25 SING N N 56 
A1BLH C14 H24 SING N N 57 
A1BLH C15 H26 SING N N 58 
A1BLH C15 H27 SING N N 59 
A1BLH C16 H29 SING N N 60 
A1BLH C16 H28 SING N N 61 
A1BLH C18 H30 SING N N 62 
A1BLH C19 H31 SING N N 63 
A1BLH C20 H32 SING N N 64 
A1BLH C21 H33 SING N N 65 
A1BLH C22 H34 SING N N 66 
A1BLH C22 H35 SING N N 67 
A1BLH C24 H36 SING N N 68 
A1BLH C25 H37 SING N N 69 
A1BLH C26 H38 SING N N 70 
A1BLH C27 H39 SING N N 71 
A1BLH C3  H04 SING N N 72 
A1BLH C7  H13 SING N N 73 
A1BLH C7  H12 SING N N 74 
A1BLH C9  H16 SING N N 75 
A1BLH C9  H17 SING N N 76 
A1BLH N2  H03 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 
A1BLH SMILES           ACDLabs              14.52   "O=C1NC2C(CCCCC(=O)NCCCCCN(Cc3ccccn3)Cc3ccccn3)SCC2N1"                                                                                                                                                                                
A1BLH InChI            InChI                1.06    "InChI=1S/C27H38N6O2S/c34-25(13-3-2-12-24-26-23(20-36-24)31-27(35)32-26)30-16-6-1-9-17-33(18-21-10-4-7-14-28-21)19-22-11-5-8-15-29-22/h4-5,7-8,10-11,14-15,23-24,26H,1-3,6,9,12-13,16-20H2,(H,30,34)(H2,31,32,35)/t23-,24-,26-/m0/s1" 
A1BLH InChIKey         InChI                1.06    WXSQDQBSLPVFPS-GNKBHMEESA-N                                                                                                                                                                                                           
A1BLH SMILES_CANONICAL CACTVS               3.385   "O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCCCCN(Cc3ccccn3)Cc4ccccn4"                                                                                                                                                                  
A1BLH SMILES           CACTVS               3.385   "O=C(CCCC[CH]1SC[CH]2NC(=O)N[CH]12)NCCCCCN(Cc3ccccn3)Cc4ccccn4"                                                                                                                                                                       
A1BLH SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1ccnc(c1)CN(CCCCCNC(=O)CCCC[C@H]2[C@@H]3[C@H](CS2)NC(=O)N3)Cc4ccccn4"                                                                                                                                                               
A1BLH SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1ccnc(c1)CN(CCCCCNC(=O)CCCCC2C3C(CS2)NC(=O)N3)Cc4ccccn4"                                                                                                                                                                            
# 
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 
A1BLH "SYSTEMATIC NAME" ACDLabs              14.52   "N-(5-{bis[(pyridin-2-yl)methyl]amino}pentyl)-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide"                                            
A1BLH "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}-[5-[bis(pyridin-2-ylmethyl)amino]pentyl]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 
A1BLH "Create component" 2024-12-16 RCSB 
A1BLH "Initial release"  2025-12-17 RCSB 
# 
