data_A1A3S
# 
_chem_comp.id                                    A1A3S 
_chem_comp.name                                  "N-methyl-N-[2-oxo-2-(piperidin-1-yl)ethyl]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                     2024-08-29 
_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                        234.316 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A3S 
_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        7HGD 
_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 
A1A3S N1  N1  N 0 1 N N N N N N 0.895  -28.573 -5.645 1.902  0.150  -0.296 N1  A1A3S 1  
A1A3S C4  C1  C 0 1 N N N N N N 2.246  -30.201 -6.964 4.088  1.001  0.377  C4  A1A3S 2  
A1A3S C5  C2  C 0 1 N N N N N N 2.940  -30.624 -5.667 4.683  -0.325 -0.102 C5  A1A3S 3  
A1A3S C6  C3  C 0 1 N N N N N N 2.937  -29.487 -4.650 3.686  -1.452 0.156  C6  A1A3S 4  
A1A3S C7  C4  C 0 1 N N N N N N 1.530  -29.010 -4.393 2.404  -1.187 -0.640 C7  A1A3S 5  
A1A3S C8  C5  C 0 1 N N N N N N 0.819  -24.035 -2.089 -2.602 1.666  -0.753 C8  A1A3S 6  
A1A3S O2  O1  O 0 1 N N N N N N 3.168  -24.927 -2.743 -4.005 -0.309 0.364  O2  A1A3S 7  
A1A3S S   S1  S 0 1 N N N N N N 1.802  -25.348 -2.705 -2.806 -0.095 -0.368 S   A1A3S 8  
A1A3S O1  O2  O 0 1 N N N N N N 1.474  -26.522 -1.959 -2.486 -0.893 -1.499 O1  A1A3S 9  
A1A3S N   N2  N 0 1 N N N N N N 1.341  -25.615 -4.257 -1.600 -0.423 0.718  N   A1A3S 10 
A1A3S C   C6  C 0 1 N N N N N N 1.648  -24.596 -5.266 -1.845 -0.268 2.154  C   A1A3S 11 
A1A3S C1  C7  C 0 1 N N N N N N 0.182  -26.484 -4.560 -0.287 -0.867 0.243  C1  A1A3S 12 
A1A3S C2  C8  C 0 1 N N N N N N 0.340  -27.353 -5.811 0.633  0.320  0.126  C2  A1A3S 13 
A1A3S O   O3  O 0 1 N N N N N N -0.055 -26.963 -6.900 0.232  1.429  0.411  O   A1A3S 14 
A1A3S C3  C9  C 0 1 N N N N N N 0.870  -29.600 -6.701 2.811  1.298  -0.415 C3  A1A3S 15 
A1A3S H7  H1  H 0 1 N N N N N N 2.131  -31.084 -7.610 3.852  0.931  1.439  H7  A1A3S 16 
A1A3S H8  H2  H 0 1 N N N N N N 2.870  -29.452 -7.474 4.808  1.803  0.216  H8  A1A3S 17 
A1A3S H9  H3  H 0 1 N N N N N N 2.410  -31.489 -5.241 4.895  -0.264 -1.169 H9  A1A3S 18 
A1A3S H10 H4  H 0 1 N N N N N N 3.980  -30.904 -5.890 5.607  -0.525 0.441  H10 A1A3S 19 
A1A3S H11 H5  H 0 1 N N N N N N 3.376  -29.844 -3.707 4.118  -2.400 -0.163 H11 A1A3S 20 
A1A3S H12 H6  H 0 1 N N N N N N 3.537  -28.651 -5.040 3.455  -1.497 1.220  H12 A1A3S 21 
A1A3S H13 H7  H 0 1 N N N N N N 0.943  -29.832 -3.958 1.654  -1.936 -0.384 H13 A1A3S 22 
A1A3S H14 H8  H 0 1 N N N N N N 1.557  -28.166 -3.688 2.620  -1.233 -1.707 H14 A1A3S 23 
A1A3S H17 H9  H 0 1 N N N N N N 1.099  -23.825 -1.046 -2.706 2.252  0.160  H17 A1A3S 24 
A1A3S H15 H10 H 0 1 N N N N N N 0.983  -23.136 -2.701 -1.613 1.832  -1.181 H15 A1A3S 25 
A1A3S H16 H11 H 0 1 N N N N N N -0.243 -24.320 -2.133 -3.364 1.972  -1.470 H16 A1A3S 26 
A1A3S H2  H12 H 0 1 N N N N N N 2.521  -24.010 -4.943 -2.219 -1.208 2.562  H2  A1A3S 27 
A1A3S H1  H13 H 0 1 N N N N N N 1.870  -25.086 -6.226 -0.915 0.001  2.655  H1  A1A3S 28 
A1A3S H   H14 H 0 1 N N N N N N 0.783  -23.928 -5.387 -2.585 0.516  2.314  H   A1A3S 29 
A1A3S H3  H15 H 0 1 N N N N N N 0.019  -27.150 -3.699 0.132  -1.583 0.950  H3  A1A3S 30 
A1A3S H4  H16 H 0 1 N N N N N N -0.700 -25.842 -4.699 -0.396 -1.341 -0.733 H4  A1A3S 31 
A1A3S H5  H17 H 0 1 N N N N N N 0.186  -30.405 -6.394 3.061  1.459  -1.464 H5  A1A3S 32 
A1A3S H6  H18 H 0 1 N N N N N N 0.502  -29.141 -7.631 2.330  2.189  -0.012 H6  A1A3S 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 
A1A3S C  N   SING N N 1  
A1A3S C1 N   SING N N 2  
A1A3S C2 C1  SING N N 3  
A1A3S O  C2  DOUB N N 4  
A1A3S N1 C2  SING N N 5  
A1A3S N1 C3  SING N N 6  
A1A3S C3 C4  SING N N 7  
A1A3S C4 C5  SING N N 8  
A1A3S C5 C6  SING N N 9  
A1A3S C6 C7  SING N N 10 
A1A3S C7 N1  SING N N 11 
A1A3S N  S   SING N N 12 
A1A3S O1 S   DOUB N N 13 
A1A3S S  O2  DOUB N N 14 
A1A3S C8 S   SING N N 15 
A1A3S C4 H7  SING N N 16 
A1A3S C4 H8  SING N N 17 
A1A3S C5 H9  SING N N 18 
A1A3S C5 H10 SING N N 19 
A1A3S C6 H11 SING N N 20 
A1A3S C6 H12 SING N N 21 
A1A3S C7 H13 SING N N 22 
A1A3S C7 H14 SING N N 23 
A1A3S C8 H17 SING N N 24 
A1A3S C8 H15 SING N N 25 
A1A3S C8 H16 SING N N 26 
A1A3S C  H2  SING N N 27 
A1A3S C  H1  SING N N 28 
A1A3S C  H   SING N N 29 
A1A3S C1 H3  SING N N 30 
A1A3S C1 H4  SING N N 31 
A1A3S C3 H5  SING N N 32 
A1A3S C3 H6  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 
A1A3S SMILES           ACDLabs              14.52   "O=C(CN(C)S(C)(=O)=O)N1CCCCC1"                                             
A1A3S InChI            InChI                1.06    "InChI=1S/C9H18N2O3S/c1-10(15(2,13)14)8-9(12)11-6-4-3-5-7-11/h3-8H2,1-2H3" 
A1A3S InChIKey         InChI                1.06    CPSZUJVUZDHXHY-UHFFFAOYSA-N                                                
A1A3S SMILES_CANONICAL CACTVS               3.385   "CN(CC(=O)N1CCCCC1)[S](C)(=O)=O"                                           
A1A3S SMILES           CACTVS               3.385   "CN(CC(=O)N1CCCCC1)[S](C)(=O)=O"                                           
A1A3S SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CN(CC(=O)N1CCCCC1)S(=O)(=O)C"                                             
A1A3S SMILES           "OpenEye OEToolkits" 3.1.0.0 "CN(CC(=O)N1CCCCC1)S(=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 
A1A3S "SYSTEMATIC NAME" ACDLabs              14.52   "N-methyl-N-[2-oxo-2-(piperidin-1-yl)ethyl]methanesulfonamide"                
A1A3S "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "~{N}-methyl-~{N}-(2-oxidanylidene-2-piperidin-1-yl-ethyl)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 
A1A3S "Create component" 2024-08-29 RCSB 
A1A3S "Initial release"  2024-11-06 RCSB 
# 
