data_A1BJ3
# 
_chem_comp.id                                    A1BJ3 
_chem_comp.name                                  "(1R,2S)-2-[(thieno[3,2-d]pyrimidin-4-yl)amino]cyclohexane-1-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H16 N4 O S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-12-09 
_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                        276.357 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BJ3 
_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        7HPJ 
_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 
A1BJ3 N2  N1  N 0 1 N N N N N N -45.340 -29.299 2.767  0.485  -0.169 -0.084 N2  A1BJ3 1  
A1BJ3 C3  C1  C 0 1 N N N N N N -43.769 -31.736 0.274  3.128  0.489  -1.069 C3  A1BJ3 2  
A1BJ3 C6  C2  C 0 1 N N N N N N -44.280 -28.954 0.530  1.904  -2.114 -0.514 C6  A1BJ3 3  
A1BJ3 C9  C3  C 0 1 Y N N N N N -47.188 -29.199 5.934  -2.160 -1.966 1.506  C9  A1BJ3 4  
A1BJ3 C12 C4  C 0 1 Y N N N N N -50.200 -29.178 2.515  -3.834 1.505  -1.029 C12 A1BJ3 5  
A1BJ3 C1  C5  C 0 1 N N N N N N -44.232 -32.045 2.702  2.641  1.201  1.256  C1  A1BJ3 6  
A1BJ3 C10 C6  C 0 1 Y N N N N N -48.791 -29.186 4.355  -3.180 -0.277 0.288  C10 A1BJ3 7  
A1BJ3 C11 C7  C 0 1 Y N N N N N -47.819 -29.229 3.312  -1.917 0.145  -0.133 C11 A1BJ3 8  
A1BJ3 C13 C8  C 0 1 Y N N N N N -50.138 -29.158 3.842  -4.214 0.513  -0.239 C13 A1BJ3 9  
A1BJ3 C2  C9  C 0 1 N N R N N N -44.839 -31.465 1.367  2.883  0.011  0.364  C2  A1BJ3 10 
A1BJ3 C4  C10 C 0 1 N N N N N N -42.524 -30.869 0.458  3.374  -0.719 -1.975 C4  A1BJ3 11 
A1BJ3 C5  C11 C 0 1 N N N N N N -42.831 -29.405 0.197  2.149  -1.635 -1.946 C5  A1BJ3 12 
A1BJ3 C7  C12 C 0 1 N N S N N N -45.233 -29.885 1.392  1.658  -0.906 0.393  C7  A1BJ3 13 
A1BJ3 C8  C13 C 0 1 Y N N N N N -46.436 -29.267 3.678  -0.785 -0.557 0.312  C8  A1BJ3 14 
A1BJ3 N1  N2  N 0 1 N N N N N N -43.588 -31.225 3.663  3.590  2.148  1.388  N1  A1BJ3 15 
A1BJ3 N3  N3  N 0 1 Y N N N N N -46.151 -29.243 5.021  -0.951 -1.595 1.122  N3  A1BJ3 16 
A1BJ3 N4  N4  N 0 1 Y N N N N N -48.505 -29.167 5.681  -3.245 -1.347 1.114  N4  A1BJ3 17 
A1BJ3 O1  O1  O 0 1 N N N N N N -44.304 -33.236 2.901  1.592  1.305  1.856  O1  A1BJ3 18 
A1BJ3 S1  S1  S 0 1 Y N N N N N -48.623 -29.234 1.792  -2.086 1.540  -1.188 S1  A1BJ3 19 
A1BJ3 H13 H1  H 0 1 N N N N N N -44.612 -29.754 3.281  0.598  0.593  -0.673 H13 A1BJ3 20 
A1BJ3 H6  H2  H 0 1 N N N N N N -44.207 -31.522 -0.712 2.256  1.038  -1.423 H6  A1BJ3 21 
A1BJ3 H5  H3  H 0 1 N N N N N N -43.474 -32.795 0.322  4.001  1.142  -1.089 H5  A1BJ3 22 
A1BJ3 H11 H4  H 0 1 N N N N N N -44.197 -28.000 1.071  1.031  -2.767 -0.493 H11 A1BJ3 23 
A1BJ3 H12 H5  H 0 1 N N N N N N -44.787 -28.787 -0.432 2.777  -2.662 -0.159 H12 A1BJ3 24 
A1BJ3 H14 H6  H 0 1 N N N N N N -46.904 -29.189 6.976  -2.257 -2.816 2.165  H14 A1BJ3 25 
A1BJ3 H15 H7  H 0 1 N N N N N N -51.122 -29.161 1.953  -4.508 2.199  -1.510 H15 A1BJ3 26 
A1BJ3 H16 H8  H 0 1 N N N N N N -51.012 -29.124 4.475  -5.253 0.324  -0.014 H16 A1BJ3 27 
A1BJ3 H1  H9  H 0 1 N N N N N N -45.747 -32.035 1.121  3.756  -0.538 0.718  H1  A1BJ3 28 
A1BJ3 H8  H10 H 0 1 N N N N N N -41.747 -31.203 -0.245 3.549  -0.378 -2.995 H8  A1BJ3 29 
A1BJ3 H7  H11 H 0 1 N N N N N N -42.158 -30.981 1.489  4.247  -1.267 -1.620 H7  A1BJ3 30 
A1BJ3 H9  H12 H 0 1 N N N N N N -42.140 -28.801 0.804  2.324  -2.496 -2.592 H9  A1BJ3 31 
A1BJ3 H10 H13 H 0 1 N N N N N N -42.651 -29.206 -0.870 1.277  -1.087 -2.300 H10 A1BJ3 32 
A1BJ3 H2  H14 H 0 1 N N N N N N -46.229 -29.817 0.930  1.483  -1.247 1.413  H2  A1BJ3 33 
A1BJ3 H3  H15 H 0 1 N N N N N N -43.202 -31.633 4.490  3.434  2.914  1.962  H3  A1BJ3 34 
A1BJ3 H4  H16 H 0 1 N N N N N N -43.520 -30.239 3.514  4.429  2.065  0.908  H4  A1BJ3 35 
# 
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 
A1BJ3 C5  C4  SING N N 1  
A1BJ3 C5  C6  SING N N 2  
A1BJ3 C3  C4  SING N N 3  
A1BJ3 C3  C2  SING N N 4  
A1BJ3 C6  C7  SING N N 5  
A1BJ3 C2  C7  SING N N 6  
A1BJ3 C2  C1  SING N N 7  
A1BJ3 C7  N2  SING N N 8  
A1BJ3 S1  C12 SING Y N 9  
A1BJ3 S1  C11 SING Y N 10 
A1BJ3 C12 C13 DOUB Y N 11 
A1BJ3 C1  O1  DOUB N N 12 
A1BJ3 C1  N1  SING N N 13 
A1BJ3 N2  C8  SING N N 14 
A1BJ3 C11 C8  DOUB Y N 15 
A1BJ3 C11 C10 SING Y N 16 
A1BJ3 C8  N3  SING Y N 17 
A1BJ3 C13 C10 SING Y N 18 
A1BJ3 C10 N4  DOUB Y N 19 
A1BJ3 N3  C9  DOUB Y N 20 
A1BJ3 N4  C9  SING Y N 21 
A1BJ3 N2  H13 SING N N 22 
A1BJ3 C3  H6  SING N N 23 
A1BJ3 C3  H5  SING N N 24 
A1BJ3 C6  H11 SING N N 25 
A1BJ3 C6  H12 SING N N 26 
A1BJ3 C9  H14 SING N N 27 
A1BJ3 C12 H15 SING N N 28 
A1BJ3 C13 H16 SING N N 29 
A1BJ3 C2  H1  SING N N 30 
A1BJ3 C4  H8  SING N N 31 
A1BJ3 C4  H7  SING N N 32 
A1BJ3 C5  H9  SING N N 33 
A1BJ3 C5  H10 SING N N 34 
A1BJ3 C7  H2  SING N N 35 
A1BJ3 N1  H3  SING N N 36 
A1BJ3 N1  H4  SING N N 37 
# 
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 
A1BJ3 SMILES           ACDLabs              14.52   "NC(=O)C1CCCCC1Nc1ncnc2ccsc12"                                                                                                 
A1BJ3 InChI            InChI                1.06    "InChI=1S/C13H16N4OS/c14-12(18)8-3-1-2-4-9(8)17-13-11-10(5-6-19-11)15-7-16-13/h5-9H,1-4H2,(H2,14,18)(H,15,16,17)/t8-,9+/m1/s1" 
A1BJ3 InChIKey         InChI                1.06    NBDCRVNEXGIXAL-BDAKNGLRSA-N                                                                                                    
A1BJ3 SMILES_CANONICAL CACTVS               3.385   "NC(=O)[C@@H]1CCCC[C@@H]1Nc2ncnc3ccsc23"                                                                                       
A1BJ3 SMILES           CACTVS               3.385   "NC(=O)[CH]1CCCC[CH]1Nc2ncnc3ccsc23"                                                                                           
A1BJ3 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1csc2c1ncnc2N[C@H]3CCCC[C@H]3C(=O)N"                                                                                         
A1BJ3 SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1csc2c1ncnc2NC3CCCCC3C(=O)N"                                                                                                 
# 
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 
A1BJ3 "SYSTEMATIC NAME" ACDLabs              14.52   "(1R,2S)-2-[(thieno[3,2-d]pyrimidin-4-yl)amino]cyclohexane-1-carboxamide"     
A1BJ3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(1~{R},2~{S})-2-(thieno[3,2-d]pyrimidin-4-ylamino)cyclohexane-1-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 
A1BJ3 "Create component" 2024-12-09 RCSB 
A1BJ3 "Initial release"  2025-08-20 RCSB 
# 
