data_A1AJ6
# 
_chem_comp.id                                    A1AJ6 
_chem_comp.name                                  "N-(piperidin-4-yl)methanesulfonamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H14 N2 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-04-03 
_chem_comp.pdbx_modified_date                    2024-05-03 
_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                        178.253 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AJ6 
_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        7H2F 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
A1AJ6 N1  N1  N 0 1 N N N N N N -4.892  6.570 -19.906 3.529  0.233  -0.098 N1  A1AJ6 1  
A1AJ6 C4  C1  C 0 1 N N N N N N -5.429  5.383 -19.210 3.014  -1.056 0.382  C4  A1AJ6 2  
A1AJ6 C5  C2  C 0 1 N N N N N N -6.948  5.370 -19.269 1.673  -1.354 -0.293 C5  A1AJ6 3  
A1AJ6 O1  O1  O 0 1 N N N N N N -11.241 6.545 -17.919 -1.941 -0.657 1.359  O1  A1AJ6 4  
A1AJ6 S   S1  S 0 1 N N N N N N -10.032 5.789 -18.016 -2.017 -0.070 0.067  S   A1AJ6 5  
A1AJ6 O   O2  O 0 1 N N N N N N -10.074 4.499 -18.633 -3.010 -0.476 -0.865 O   A1AJ6 6  
A1AJ6 C   C3  C 0 1 N N N N N N -9.368  5.607 -16.407 -1.958 1.739  0.186  C   A1AJ6 7  
A1AJ6 N   N2  N 0 1 N N N N N N -8.985  6.684 -18.869 -0.586 -0.484 -0.655 N   A1AJ6 8  
A1AJ6 C1  C4  C 0 1 N N N N N N -7.523  6.655 -18.682 0.682  -0.234 0.035  C1  A1AJ6 9  
A1AJ6 C3  C5  C 0 1 N N N N N N -5.379  7.816 -19.282 2.616  1.331  0.247  C3  A1AJ6 10 
A1AJ6 C2  C6  C 0 1 N N N N N N -6.896  7.884 -19.337 1.263  1.104  -0.431 C2  A1AJ6 11 
A1AJ6 H9  H1  H 0 1 N N N N N N -5.184  6.548 -20.862 3.702  0.206  -1.092 H9  A1AJ6 12 
A1AJ6 H10 H3  H 0 1 N N N N N N -5.041  4.474 -19.693 3.726  -1.845 0.138  H10 A1AJ6 13 
A1AJ6 H11 H4  H 0 1 N N N N N N -5.108  5.405 -18.158 2.875  -1.013 1.462  H11 A1AJ6 14 
A1AJ6 H12 H5  H 0 1 N N N N N N -7.268  5.278 -20.318 1.813  -1.412 -1.372 H12 A1AJ6 15 
A1AJ6 H13 H6  H 0 1 N N N N N N -7.324  4.511 -18.694 1.283  -2.303 0.075  H13 A1AJ6 16 
A1AJ6 H1  H7  H 0 1 N N N N N N -9.327  6.589 -15.914 -1.098 2.036  0.788  H1  A1AJ6 17 
A1AJ6 H2  H8  H 0 1 N N N N N N -10.007 4.929 -15.821 -1.867 2.166  -0.812 H2  A1AJ6 18 
A1AJ6 H   H9  H 0 1 N N N N N N -8.353  5.188 -16.474 -2.872 2.103  0.656  H   A1AJ6 19 
A1AJ6 H3  H10 H 0 1 N N N N N N -9.139  6.440 -19.827 -0.587 -0.892 -1.535 H3  A1AJ6 20 
A1AJ6 H4  H11 H 0 1 N N N N N N -7.296  6.679 -17.606 0.511  -0.202 1.111  H4  A1AJ6 21 
A1AJ6 H7  H12 H 0 1 N N N N N N -4.959  8.678 -19.820 2.480  1.363  1.328  H7  A1AJ6 22 
A1AJ6 H8  H13 H 0 1 N N N N N N -5.054  7.845 -18.232 3.040  2.275  -0.094 H8  A1AJ6 23 
A1AJ6 H5  H14 H 0 1 N N N N N N -7.216  7.934 -20.388 1.397  1.085  -1.513 H5  A1AJ6 24 
A1AJ6 H6  H15 H 0 1 N N N N N N -7.235  8.786 -18.807 0.582  1.911  -0.162 H6  A1AJ6 25 
# 
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 
A1AJ6 C  S   SING N N 1  
A1AJ6 O  S   DOUB N N 2  
A1AJ6 S  O1  DOUB N N 3  
A1AJ6 N  S   SING N N 4  
A1AJ6 C1 N   SING N N 5  
A1AJ6 C1 C2  SING N N 6  
A1AJ6 C2 C3  SING N N 7  
A1AJ6 C3 N1  SING N N 8  
A1AJ6 N1 C4  SING N N 9  
A1AJ6 C4 C5  SING N N 10 
A1AJ6 C5 C1  SING N N 11 
A1AJ6 N1 H9  SING N N 12 
A1AJ6 C4 H10 SING N N 13 
A1AJ6 C4 H11 SING N N 14 
A1AJ6 C5 H12 SING N N 15 
A1AJ6 C5 H13 SING N N 16 
A1AJ6 C  H1  SING N N 17 
A1AJ6 C  H2  SING N N 18 
A1AJ6 C  H   SING N N 19 
A1AJ6 N  H3  SING N N 20 
A1AJ6 C1 H4  SING N N 21 
A1AJ6 C3 H7  SING N N 22 
A1AJ6 C3 H8  SING N N 23 
A1AJ6 C2 H5  SING N N 24 
A1AJ6 C2 H6  SING N N 25 
# 
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 
A1AJ6 SMILES           ACDLabs              12.01 "O=S(C)(=O)NC1CCNCC1"                                            
A1AJ6 InChI            InChI                1.06  "InChI=1S/C6H14N2O2S/c1-11(9,10)8-6-2-4-7-5-3-6/h6-8H,2-5H2,1H3" 
A1AJ6 InChIKey         InChI                1.06  NAEICDPYHCEZMG-UHFFFAOYSA-N                                      
A1AJ6 SMILES_CANONICAL CACTVS               3.385 "C[S](=O)(=O)NC1CCNCC1"                                          
A1AJ6 SMILES           CACTVS               3.385 "C[S](=O)(=O)NC1CCNCC1"                                          
A1AJ6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CS(=O)(=O)NC1CCNCC1"                                            
A1AJ6 SMILES           "OpenEye OEToolkits" 2.0.7 "CS(=O)(=O)NC1CCNCC1"                                            
# 
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 
A1AJ6 "SYSTEMATIC NAME" ACDLabs              12.01 "N-(piperidin-4-yl)methanesulfonamide"  
A1AJ6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-piperidin-4-ylmethanesulfonamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AJ6 "Create component" 2024-04-03 RCSB 
A1AJ6 "Initial release"  2024-05-08 RCSB 
# 
