data_A1A4B
# 
_chem_comp.id                                    A1A4B 
_chem_comp.name                                  "[(2R)-2-methylpiperidin-1-yl](4-methyl-1,3-thiazol-5-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                     2024-08-29 
_chem_comp.pdbx_modified_date                    2024-11-01 
_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                     A1A4B 
_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        7HGG 
_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 
A1A4B N1  N1  N 0 1 Y N N N N N 21.698 -14.424 -21.431 3.290  -0.072 0.753  N1  A1A4B 1  
A1A4B C4  C1  C 0 1 N N N N N N 17.254 -15.636 -26.597 -1.872 1.893  1.020  C4  A1A4B 2  
A1A4B C5  C2  C 0 1 N N N N N N 17.323 -14.493 -25.602 -0.985 1.491  -0.163 C5  A1A4B 3  
A1A4B C6  C3  C 0 1 N N N N N N 19.387 -13.881 -24.360 -0.075 -0.763 -0.456 C6  A1A4B 4  
A1A4B C7  C4  C 0 1 Y N N N N N 20.469 -14.206 -23.390 1.263  -0.229 -0.184 C7  A1A4B 5  
A1A4B C8  C5  C 0 1 Y N N N N N 22.514 -14.900 -22.320 3.412  0.961  -0.017 C8  A1A4B 6  
A1A4B C10 C6  C 0 1 N N N N N N 19.488 -13.351 -21.183 1.888  -1.956 1.537  C10 A1A4B 7  
A1A4B O   O1  O 0 1 N N N N N N 19.434 -12.809 -24.932 -0.217 -1.941 -0.726 O   A1A4B 8  
A1A4B C9  C7  C 0 1 Y N N N N N 20.523 -14.011 -22.032 2.163  -0.735 0.696  C9  A1A4B 9  
A1A4B S   S1  S 0 1 Y N N N N N 21.952 -14.891 -23.943 1.992  1.185  -0.943 S   A1A4B 10 
A1A4B N   N2  N 0 1 N N N N N N 18.377 -14.730 -24.608 -1.148 0.051  -0.408 N   A1A4B 11 
A1A4B C1  C8  C 0 1 N N S N N N 18.232 -16.009 -23.893 -2.503 -0.484 -0.598 C1  A1A4B 12 
A1A4B C   C9  C 0 1 N N N N N N 16.962 -16.030 -23.069 -2.446 -2.011 -0.672 C   A1A4B 13 
A1A4B C3  C10 C 0 1 N N N N N N 18.330 -16.659 -26.332 -3.313 1.462  0.742  C3  A1A4B 14 
A1A4B C2  C11 C 0 1 N N N N N N 18.297 -17.152 -24.890 -3.373 -0.060 0.590  C2  A1A4B 15 
A1A4B H8  H1  H 0 1 N N N N N N 17.383 -15.235 -27.613 -1.514 1.403  1.926  H8  A1A4B 16 
A1A4B H9  H2  H 0 1 N N N N N N 16.270 -16.122 -26.517 -1.833 2.974  1.152  H9  A1A4B 17 
A1A4B H10 H3  H 0 1 N N N N N N 17.539 -13.559 -26.141 -1.285 2.048  -1.050 H10 A1A4B 18 
A1A4B H11 H4  H 0 1 N N N N N N 16.355 -14.404 -25.087 0.057  1.706  0.072  H11 A1A4B 19 
A1A4B H12 H5  H 0 1 N N N N N N 23.490 -15.280 -22.055 4.286  1.593  -0.067 H12 A1A4B 20 
A1A4B H13 H6  H 0 1 N N N N N N 19.847 -13.293 -20.145 1.433  -1.653 2.480  H13 A1A4B 21 
A1A4B H14 H7  H 0 1 N N N N N N 19.296 -12.336 -21.561 1.208  -2.620 1.002  H14 A1A4B 22 
A1A4B H15 H8  H 0 1 N N N N N N 18.558 -13.937 -21.217 2.823  -2.478 1.736  H15 A1A4B 23 
A1A4B H3  H9  H 0 1 N N N N N N 19.082 -16.117 -23.203 -2.927 -0.087 -1.521 H3  A1A4B 24 
A1A4B H1  H10 H 0 1 N N N N N N 16.966 -15.184 -22.366 -3.452 -2.418 -0.567 H1  A1A4B 25 
A1A4B H   H11 H 0 1 N N N N N N 16.091 -15.948 -23.736 -2.030 -2.313 -1.633 H   A1A4B 26 
A1A4B H2  H12 H 0 1 N N N N N N 16.906 -16.974 -22.507 -1.816 -2.390 0.133  H2  A1A4B 27 
A1A4B H7  H13 H 0 1 N N N N N N 19.311 -16.204 -26.531 -3.951 1.769  1.572  H7  A1A4B 28 
A1A4B H6  H14 H 0 1 N N N N N N 18.181 -17.516 -27.005 -3.662 1.933  -0.177 H6  A1A4B 29 
A1A4B H4  H15 H 0 1 N N N N N N 19.206 -17.740 -24.696 -4.403 -0.368 0.415  H4  A1A4B 30 
A1A4B H5  H16 H 0 1 N N N N N N 17.412 -17.791 -24.754 -3.001 -0.531 1.500  H5  A1A4B 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 
A1A4B C   C1  SING N N 1  
A1A4B C1  C2  SING N N 2  
A1A4B C2  C3  SING N N 3  
A1A4B C3  C4  SING N N 4  
A1A4B C4  C5  SING N N 5  
A1A4B C5  N   SING N N 6  
A1A4B C1  N   SING N N 7  
A1A4B N   C6  SING N N 8  
A1A4B C6  O   DOUB N N 9  
A1A4B C7  C6  SING N N 10 
A1A4B C7  S   SING Y N 11 
A1A4B S   C8  SING Y N 12 
A1A4B C8  N1  DOUB Y N 13 
A1A4B N1  C9  SING Y N 14 
A1A4B C9  C7  DOUB Y N 15 
A1A4B C10 C9  SING N N 16 
A1A4B C4  H8  SING N N 17 
A1A4B C4  H9  SING N N 18 
A1A4B C5  H10 SING N N 19 
A1A4B C5  H11 SING N N 20 
A1A4B C8  H12 SING N N 21 
A1A4B C10 H13 SING N N 22 
A1A4B C10 H14 SING N N 23 
A1A4B C10 H15 SING N N 24 
A1A4B C1  H3  SING N N 25 
A1A4B C   H1  SING N N 26 
A1A4B C   H   SING N N 27 
A1A4B C   H2  SING N N 28 
A1A4B C3  H7  SING N N 29 
A1A4B C3  H6  SING N N 30 
A1A4B C2  H4  SING N N 31 
A1A4B C2  H5  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 
A1A4B SMILES           ACDLabs              14.52   "O=C(N1CCCCC1C)c1scnc1C"                                                                    
A1A4B InChI            InChI                1.06    "InChI=1S/C11H16N2OS/c1-8-5-3-4-6-13(8)11(14)10-9(2)12-7-15-10/h7-8H,3-6H2,1-2H3/t8-/m0/s1" 
A1A4B InChIKey         InChI                1.06    YWRNHBFWWBSTNH-QMMMGPOBSA-N                                                                 
A1A4B SMILES_CANONICAL CACTVS               3.385   "C[C@H]1CCCCN1C(=O)c2scnc2C"                                                                
A1A4B SMILES           CACTVS               3.385   "C[CH]1CCCCN1C(=O)c2scnc2C"                                                                 
A1A4B SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cc1c(scn1)C(=O)N2CCCC[C@@H]2C"                                                             
A1A4B SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cc1c(scn1)C(=O)N2CCCCC2C"                                                                  
# 
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 
A1A4B "SYSTEMATIC NAME" ACDLabs              14.52   "[(2R)-2-methylpiperidin-1-yl](4-methyl-1,3-thiazol-5-yl)methanone"     
A1A4B "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "[(2~{S})-2-methylpiperidin-1-yl]-(4-methyl-1,3-thiazol-5-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 
A1A4B "Create component" 2024-08-29 RCSB 
A1A4B "Initial release"  2024-11-06 RCSB 
# 
