data_A1BFF
# 
_chem_comp.id                                    A1BFF 
_chem_comp.name                                  "N-{[(3S)-1-acetylpiperidin-3-yl]methyl}methanesulfonamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H18 N2 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-11-04 
_chem_comp.pdbx_modified_date                    2024-11-22 
_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                        234.316 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BFF 
_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        7HLW 
_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 
A1BFF C15  C1  C 0 1 N N N N N N -45.293 -4.728 -27.747 1.120  0.138  -0.507 C15  A1BFF 1  
A1BFF C01  C2  C 0 1 N N N N N N -42.479 -6.054 -28.182 4.690  1.377  0.145  C01  A1BFF 2  
A1BFF C02  C3  C 0 1 N N N N N N -43.700 -6.361 -29.051 3.187  1.323  0.056  C02  A1BFF 3  
A1BFF C05  C4  C 0 1 N N N N N N -46.209 -6.033 -29.644 3.346  -1.061 -0.481 C05  A1BFF 4  
A1BFF C06  C5  C 0 1 N N N N N N -47.490 -6.246 -28.844 2.727  -2.162 0.386  C06  A1BFF 5  
A1BFF C07  C6  C 0 1 N N N N N N -47.720 -5.196 -27.832 1.239  -2.294 0.049  C07  A1BFF 6  
A1BFF C08  C7  C 0 1 N N S N N N -46.553 -4.989 -26.941 0.525  -0.976 0.359  C08  A1BFF 7  
A1BFF C09  C8  C 0 1 N N N N N N -46.819 -3.787 -26.023 -0.967 -1.120 0.053  C09  A1BFF 8  
A1BFF C14  C9  C 0 1 N N N N N N -45.358 -4.666 -22.949 -4.202 -0.930 0.668  C14  A1BFF 9  
A1BFF N04  N1  N 0 1 N N N N N N -44.996 -5.748 -28.806 2.574  0.176  -0.298 N04  A1BFF 10 
A1BFF N10  N2  N 0 1 N N N N N N -45.614 -3.192 -25.431 -1.668 0.101  0.458  N10  A1BFF 11 
A1BFF O03  O1  O 0 1 N N N N N N -43.602 -7.148 -29.932 2.529  2.311  0.303  O03  A1BFF 12 
A1BFF O12  O2  O 0 1 N N N N N N -44.210 -2.341 -23.366 -3.125 0.214  -1.488 O12  A1BFF 13 
A1BFF O13  O3  O 0 1 N N N N N N -46.511 -2.306 -23.096 -3.546 1.649  0.483  O13  A1BFF 14 
A1BFF S11  S1  S 0 1 N N N N N N -45.424 -3.068 -23.736 -3.207 0.389  -0.080 S11  A1BFF 15 
A1BFF H151 H1  H 0 0 N N N N N N -45.398 -3.748 -28.236 0.907  -0.062 -1.558 H151 A1BFF 16 
A1BFF H152 H2  H 0 0 N N N N N N -44.442 -4.701 -27.051 0.683  1.095  -0.223 H152 A1BFF 17 
A1BFF H011 H3  H 0 0 N N N N N N -41.623 -6.653 -28.527 5.101  0.381  -0.025 H011 A1BFF 18 
A1BFF H012 H4  H 0 0 N N N N N N -42.233 -4.985 -28.260 5.075  2.062  -0.610 H012 A1BFF 19 
A1BFF H013 H5  H 0 0 N N N N N N -42.703 -6.303 -27.134 4.984  1.726  1.135  H013 A1BFF 20 
A1BFF H051 H6  H 0 0 N N N N N N -46.365 -5.183 -30.324 4.379  -0.894 -0.176 H051 A1BFF 21 
A1BFF H052 H7  H 0 0 N N N N N N -46.015 -6.942 -30.232 3.317  -1.358 -1.529 H052 A1BFF 22 
A1BFF H061 H8  H 0 0 N N N N N N -48.341 -6.254 -29.541 3.230  -3.108 0.186  H061 A1BFF 23 
A1BFF H062 H9  H 0 0 N N N N N N -47.426 -7.218 -28.332 2.840  -1.903 1.438  H062 A1BFF 24 
A1BFF H072 H10 H 0 0 N N N N N N -47.938 -4.251 -28.350 1.126  -2.528 -1.010 H072 A1BFF 25 
A1BFF H071 H11 H 0 0 N N N N N N -48.585 -5.485 -27.217 0.802  -3.093 0.647  H071 A1BFF 26 
A1BFF H081 H12 H 0 0 N N N N N N -46.402 -5.884 -26.319 0.659  -0.729 1.412  H081 A1BFF 27 
A1BFF H092 H13 H 0 0 N N N N N N -47.475 -4.119 -25.205 -1.105 -1.281 -1.016 H092 A1BFF 28 
A1BFF H091 H14 H 0 0 N N N N N N -47.331 -3.012 -26.612 -1.370 -1.970 0.603  H091 A1BFF 29 
A1BFF H142 H15 H 0 0 N N N N N N -45.236 -4.536 -21.864 -3.830 -1.899 0.336  H142 A1BFF 30 
A1BFF H143 H16 H 0 0 N N N N N N -46.291 -5.212 -23.150 -4.132 -0.867 1.754  H143 A1BFF 31 
A1BFF H141 H17 H 0 0 N N N N N N -44.506 -5.236 -23.348 -5.243 -0.818 0.364  H141 A1BFF 32 
A1BFF H101 H18 H 0 0 N N N N N N -44.840 -3.731 -25.764 -1.230 0.741  1.041  H101 A1BFF 33 
# 
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 
A1BFF C02 C01  SING N N 1  
A1BFF O03 C02  DOUB N N 2  
A1BFF N04 C02  SING N N 3  
A1BFF C05 N04  SING N N 4  
A1BFF C06 C05  SING N N 5  
A1BFF C07 C06  SING N N 6  
A1BFF C08 C07  SING N N 7  
A1BFF N10 C09  SING N N 8  
A1BFF S11 N10  SING N N 9  
A1BFF O12 S11  DOUB N N 10 
A1BFF O13 S11  DOUB N N 11 
A1BFF C14 S11  SING N N 12 
A1BFF C09 C08  SING N N 13 
A1BFF C15 C08  SING N N 14 
A1BFF N04 C15  SING N N 15 
A1BFF C15 H151 SING N N 16 
A1BFF C15 H152 SING N N 17 
A1BFF C01 H011 SING N N 18 
A1BFF C01 H012 SING N N 19 
A1BFF C01 H013 SING N N 20 
A1BFF C05 H051 SING N N 21 
A1BFF C05 H052 SING N N 22 
A1BFF C06 H061 SING N N 23 
A1BFF C06 H062 SING N N 24 
A1BFF C07 H072 SING N N 25 
A1BFF C07 H071 SING N N 26 
A1BFF C08 H081 SING N N 27 
A1BFF C09 H092 SING N N 28 
A1BFF C09 H091 SING N N 29 
A1BFF C14 H142 SING N N 30 
A1BFF C14 H143 SING N N 31 
A1BFF C14 H141 SING N N 32 
A1BFF N10 H101 SING N N 33 
# 
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 
A1BFF SMILES           ACDLabs              14.52   "O=C(C)N1CCCC(CNS(C)(=O)=O)C1"                                                   
A1BFF InChI            InChI                1.06    "InChI=1S/C9H18N2O3S/c1-8(12)11-5-3-4-9(7-11)6-10-15(2,13)14/h9-10H,3-7H2,1-2H3" 
A1BFF InChIKey         InChI                1.06    CCRQXLDMMWNHIR-UHFFFAOYSA-N                                                      
A1BFF SMILES_CANONICAL CACTVS               3.385   "CC(=O)N1CCC[C@H](CN[S](C)(=O)=O)C1"                                             
A1BFF SMILES           CACTVS               3.385   "CC(=O)N1CCC[CH](CN[S](C)(=O)=O)C1"                                              
A1BFF SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CC(=O)N1CCC[C@@H](C1)CNS(=O)(=O)C"                                              
A1BFF SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC(=O)N1CCCC(C1)CNS(=O)(=O)C"                                                   
# 
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 
A1BFF "SYSTEMATIC NAME" ACDLabs              14.52   "N-{[(3S)-1-acetylpiperidin-3-yl]methyl}methanesulfonamide"         
A1BFF "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "~{N}-[[(3~{S})-1-ethanoylpiperidin-3-yl]methyl]methanesulfonamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BFF "Create component" 2024-11-04 RCSB 
A1BFF "Initial release"  2024-11-27 RCSB 
# 
