data_W1A
#

_chem_comp.id                                   W1A
_chem_comp.name                                 "N-[(piperidin-4-yl)methyl]methanesulfonamide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C7 H16 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                    2020-09-24
_chem_comp.pdbx_modified_date                   2021-01-08
_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                       192.279
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    W1A
_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       5RQY
_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.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
W1A  N1   N1   N  0  1  N  N  N   4.843  23.657  16.903  -4.156   0.334  -0.258  N1   W1A   1  
W1A  C4   C1   C  0  1  N  N  N   5.373  24.994  16.587  -3.240   1.397   0.174  C4   W1A   2  
W1A  C5   C2   C  0  1  N  N  N   5.840  22.607  16.643  -3.774  -0.962   0.316  C5   W1A   3  
W1A  C6   C3   C  0  1  N  N  N   7.107  22.860  17.439  -2.376  -1.346  -0.171  C6   W1A   4  
W1A  O1   O1   O  0  1  N  N  N   8.082  23.349  12.507   2.741  -1.266   0.684  O1   W1A   5  
W1A  S    S1   S  0  1  N  N  N   8.725  23.204  13.776   2.608   0.031   0.119  S    W1A   6  
W1A  O    O2   O  0  1  N  N  N  10.124  23.484  13.877   3.230   1.159   0.719  O    W1A   7  
W1A  C    C4   C  0  1  N  N  N   8.457  21.567  14.339   2.949  -0.012  -1.662  C    W1A   8  
W1A  N    N2   N  0  1  N  N  N   7.977  24.205  14.804   0.987   0.357   0.222  N    W1A   9  
W1A  C1   C5   C  0  1  N  N  N   8.571  24.476  16.121   0.012  -0.613  -0.284  C1   W1A  10  
W1A  C2   C6   C  0  1  N  N  N   7.689  24.273  17.343  -1.378  -0.265   0.253  C2   W1A  11  
W1A  C3   C7   C  0  1  N  N  N   6.577  25.315  17.450  -1.825   1.084  -0.318  C3   W1A  12  
W1A  H1   H1   H  0  1  N  N  N   4.586  23.629  17.869  -5.111   0.565  -0.029  H1   W1A  13  
W1A  H3   H3   H  0  1  N  N  N   5.670  25.023  15.528  -3.566   2.350  -0.243  H3   W1A  14  
W1A  H4   H4   H  0  1  N  N  N   4.589  25.744  16.768  -3.241   1.457   1.262  H4   W1A  15  
W1A  H5   H5   H  0  1  N  N  N   5.421  21.632  16.932  -3.773  -0.891   1.404  H5   W1A  16  
W1A  H6   H6   H  0  1  N  N  N   6.083  22.598  15.570  -4.490  -1.723   0.003  H6   W1A  17  
W1A  H7   H7   H  0  1  N  N  N   6.885  22.658  18.497  -2.086  -2.301   0.268  H7   W1A  18  
W1A  H8   H8   H  0  1  N  N  N   7.874  22.155  17.084  -2.380  -1.431  -1.258  H8   W1A  19  
W1A  H9   H9   H  0  1  N  N  N   8.943  21.431  15.316   2.347  -0.792  -2.128  H9   W1A  20  
W1A  H10  H10  H  0  1  N  N  N   7.377  21.386  14.439   2.699   0.952  -2.103  H10  W1A  21  
W1A  H11  H11  H  0  1  N  N  N   8.882  20.856  13.615   4.006  -0.223  -1.824  H11  W1A  22  
W1A  H12  H12  H  0  1  N  N  N   7.890  25.086  14.339   0.684   1.189   0.617  H12  W1A  23  
W1A  H13  H13  H  0  1  N  N  N   9.444  23.816  16.231  -0.001  -0.580  -1.373  H13  W1A  24  
W1A  H14  H14  H  0  1  N  N  N   8.902  25.525  16.124   0.289  -1.613   0.047  H14  W1A  25  
W1A  H15  H15  H  0  1  N  N  N   8.333  24.408  18.224  -1.344  -0.208   1.341  H15  W1A  26  
W1A  H16  H16  H  0  1  N  N  N   6.980  26.290  17.139  -1.820   1.037  -1.407  H16  W1A  27  
W1A  H17  H17  H  0  1  N  N  N   6.250  25.371  18.499  -1.142   1.865   0.016  H17  W1A  28  
#   #
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
W1A  O1  S    DOUB  N  N   1  
W1A  S   O    DOUB  N  N   2  
W1A  S   C    SING  N  N   3  
W1A  S   N    SING  N  N   4  
W1A  N   C1   SING  N  N   5  
W1A  C1  C2   SING  N  N   6  
W1A  C4  N1   SING  N  N   7  
W1A  C4  C3   SING  N  N   8  
W1A  C5  N1   SING  N  N   9  
W1A  C5  C6   SING  N  N  10  
W1A  C2  C6   SING  N  N  11  
W1A  C2  C3   SING  N  N  12  
W1A  N1  H1   SING  N  N  13  
W1A  C4  H3   SING  N  N  14  
W1A  C4  H4   SING  N  N  15  
W1A  C5  H5   SING  N  N  16  
W1A  C5  H6   SING  N  N  17  
W1A  C6  H7   SING  N  N  18  
W1A  C6  H8   SING  N  N  19  
W1A  C   H9   SING  N  N  20  
W1A  C   H10  SING  N  N  21  
W1A  C   H11  SING  N  N  22  
W1A  N   H12  SING  N  N  23  
W1A  C1  H13  SING  N  N  24  
W1A  C1  H14  SING  N  N  25  
W1A  C2  H15  SING  N  N  26  
W1A  C3  H16  SING  N  N  27  
W1A  C3  H17  SING  N  N  28  
#   #
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
W1A  SMILES            ACDLabs               12.01  "N1CCC(CC1)CNS(=O)(=O)C"  
W1A  InChI             InChI                 1.03   "InChI=1S/C7H16N2O2S/c1-12(10,11)9-6-7-2-4-8-5-3-7/h7-9H,2-6H2,1H3"  
W1A  InChIKey          InChI                 1.03   LULUGSQUPICPQM-UHFFFAOYSA-N  
W1A  SMILES_CANONICAL  CACTVS                3.385  "C[S](=O)(=O)NCC1CCNCC1"  
W1A  SMILES            CACTVS                3.385  "C[S](=O)(=O)NCC1CCNCC1"  
W1A  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CS(=O)(=O)NCC1CCNCC1"  
W1A  SMILES            "OpenEye OEToolkits"  2.0.7  "CS(=O)(=O)NCC1CCNCC1"  
#   #
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
W1A  "SYSTEMATIC NAME"  ACDLabs               12.01  "N-[(piperidin-4-yl)methyl]methanesulfonamide"  
W1A  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "~{N}-(piperidin-4-ylmethyl)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
W1A  "Create component"  2020-09-24  RCSB  
W1A  "Initial release"   2021-01-13  RCSB  
##
