data_A1BMM
# 
_chem_comp.id                                    A1BMM 
_chem_comp.name                                  "[(4R)-4-methylazepan-1-yl](1,3-thiazol-4-yl)methanone" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H16 N2 O S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-12-23 
_chem_comp.pdbx_modified_date                    2025-08-08 
_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                        224.323 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BMM 
_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        7HRY 
_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 
A1BMM N1  N1  N 0 1 N N N N N N -33.707 -35.417 14.982 -0.792 0.951  0.538  N1  A1BMM 1  
A1BMM C4  C1  C 0 1 N N N N N N -34.507 -35.072 12.624 -3.271 1.138  0.252  C4  A1BMM 2  
A1BMM C5  C2  C 0 1 N N N N N N -34.163 -36.052 13.737 -1.941 1.877  0.488  C5  A1BMM 3  
A1BMM C6  C3  C 0 1 N N N N N N -34.759 -34.889 15.864 -0.838 -0.316 1.232  C6  A1BMM 4  
A1BMM C7  C4  C 0 1 N N N N N N -35.240 -33.484 15.509 -1.315 -1.423 0.261  C7  A1BMM 5  
A1BMM C8  C5  C 0 1 N N N N N N -32.398 -35.294 15.278 0.346  1.300  -0.096 C8  A1BMM 6  
A1BMM C10 C6  C 0 1 Y N N N N N -30.101 -35.743 14.490 2.735  0.766  -0.522 C10 A1BMM 7  
A1BMM C1  C7  C 0 1 N N N N N N -35.439 -31.589 13.868 -3.195 -2.426 -0.919 C1  A1BMM 8  
A1BMM C11 C8  C 0 1 Y N N N N N -30.637 -37.846 13.477 2.606  -1.448 0.495  C11 A1BMM 9  
A1BMM C2  C9  C 0 1 N N R N N N -34.935 -33.005 14.086 -2.745 -1.257 -0.042 C2  A1BMM 10 
A1BMM C3  C10 C 0 1 N N N N N N -35.476 -33.972 13.031 -3.088 0.046  -0.758 C3  A1BMM 11 
A1BMM C9  C11 C 0 1 Y N N N N N -31.394 -36.139 14.603 1.524  0.418  -0.032 C9  A1BMM 12 
A1BMM N2  N2  N 0 1 Y N N N N N -31.663 -37.405 14.111 1.495  -0.800 0.516  N2  A1BMM 13 
A1BMM O1  O1  O 0 1 N N N N N N -31.993 -34.557 16.174 0.400  2.342  -0.720 O1  A1BMM 14 
A1BMM S1  S1  S 0 1 Y N N N N N -29.199 -36.967 13.709 3.828  -0.521 -0.255 S1  A1BMM 15 
A1BMM H7  H1  H 0 1 N N N N N N -34.957 -35.638 11.795 -3.615 0.704  1.190  H7  A1BMM 16 
A1BMM H8  H2  H 0 1 N N N N N N -33.575 -34.599 12.282 -4.016 1.844  -0.115 H8  A1BMM 17 
A1BMM H9  H3  H 0 1 N N N N N N -35.061 -36.647 13.962 -2.000 2.418  1.432  H9  A1BMM 18 
A1BMM H10 H4  H 0 1 N N N N N N -33.364 -36.716 13.376 -1.785 2.592  -0.319 H10 A1BMM 19 
A1BMM H11 H5  H 0 1 N N N N N N -35.622 -35.570 15.815 0.156  -0.562 1.604  H11 A1BMM 20 
A1BMM H12 H6  H 0 1 N N N N N N -34.367 -34.868 16.891 -1.532 -0.245 2.071  H12 A1BMM 21 
A1BMM H13 H7  H 0 1 N N N N N N -36.331 -33.458 15.645 -0.741 -1.364 -0.663 H13 A1BMM 22 
A1BMM H14 H8  H 0 1 N N N N N N -34.766 -32.780 16.209 -1.158 -2.399 0.722  H14 A1BMM 23 
A1BMM H15 H9  H 0 1 N N N N N N -29.704 -34.801 14.839 2.972  1.701  -1.007 H15 A1BMM 24 
A1BMM H1  H10 H 0 1 N N N N N N -35.027 -30.929 14.646 -2.678 -2.381 -1.878 H1  A1BMM 25 
A1BMM H2  H11 H 0 1 N N N N N N -35.117 -31.234 12.878 -2.958 -3.366 -0.422 H2  A1BMM 26 
A1BMM H3  H12 H 0 1 N N N N N N -36.538 -31.579 13.922 -4.271 -2.364 -1.084 H3  A1BMM 27 
A1BMM H16 H13 H 0 1 N N N N N N -30.684 -38.716 12.839 2.746  -2.441 0.897  H16 A1BMM 28 
A1BMM H4  H14 H 0 1 N N N N N N -33.841 -32.984 13.978 -3.302 -1.294 0.895  H4  A1BMM 29 
A1BMM H5  H15 H 0 1 N N N N N N -36.384 -34.446 13.433 -4.010 -0.082 -1.324 H5  A1BMM 30 
A1BMM H6  H16 H 0 1 N N N N N N -35.733 -33.391 12.133 -2.277 0.312  -1.436 H6  A1BMM 31 
# 
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 
A1BMM C1  C2  SING N N 1  
A1BMM C2  C3  SING N N 2  
A1BMM C3  C4  SING N N 3  
A1BMM C4  C5  SING N N 4  
A1BMM C5  N1  SING N N 5  
A1BMM N1  C6  SING N N 6  
A1BMM C6  C7  SING N N 7  
A1BMM N1  C8  SING N N 8  
A1BMM C8  O1  DOUB N N 9  
A1BMM C8  C9  SING N N 10 
A1BMM C9  C10 DOUB Y N 11 
A1BMM C10 S1  SING Y N 12 
A1BMM S1  C11 SING Y N 13 
A1BMM C11 N2  DOUB Y N 14 
A1BMM C2  C7  SING N N 15 
A1BMM C9  N2  SING Y N 16 
A1BMM C4  H7  SING N N 17 
A1BMM C4  H8  SING N N 18 
A1BMM C5  H9  SING N N 19 
A1BMM C5  H10 SING N N 20 
A1BMM C6  H11 SING N N 21 
A1BMM C6  H12 SING N N 22 
A1BMM C7  H13 SING N N 23 
A1BMM C7  H14 SING N N 24 
A1BMM C10 H15 SING N N 25 
A1BMM C1  H1  SING N N 26 
A1BMM C1  H2  SING N N 27 
A1BMM C1  H3  SING N N 28 
A1BMM C11 H16 SING N N 29 
A1BMM C2  H4  SING N N 30 
A1BMM C3  H5  SING N N 31 
A1BMM C3  H6  SING N N 32 
# 
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 
A1BMM SMILES           ACDLabs              14.52   "O=C(N1CCC(C)CCC1)c1cscn1"                                                                
A1BMM InChI            InChI                1.06    "InChI=1S/C11H16N2OS/c1-9-3-2-5-13(6-4-9)11(14)10-7-15-8-12-10/h7-9H,2-6H2,1H3/t9-/m1/s1" 
A1BMM InChIKey         InChI                1.06    ORSJIQSXTAJDMZ-SECBINFHSA-N                                                               
A1BMM SMILES_CANONICAL CACTVS               3.385   "C[C@@H]1CCCN(CC1)C(=O)c2cscn2"                                                           
A1BMM SMILES           CACTVS               3.385   "C[CH]1CCCN(CC1)C(=O)c2cscn2"                                                             
A1BMM SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "C[C@@H]1CCCN(CC1)C(=O)c2cscn2"                                                           
A1BMM SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC1CCCN(CC1)C(=O)c2cscn2"                                                                
# 
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 
A1BMM "SYSTEMATIC NAME" ACDLabs              14.52   "[(4R)-4-methylazepan-1-yl](1,3-thiazol-4-yl)methanone"     
A1BMM "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "[(4~{R})-4-methylazepan-1-yl]-(1,3-thiazol-4-yl)methanone" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BMM "Create component" 2024-12-23 RCSB 
A1BMM "Initial release"  2025-08-13 RCSB 
# 
