data_WOJ
#

_chem_comp.id                                   WOJ
_chem_comp.name                                 "(3S,4R)-3-methyl-1-(methylsulfonyl)piperidin-4-amine"
_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                    2020-10-30
_chem_comp.pdbx_modified_date                   2020-11-06
_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                    WOJ
_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       5RYK
_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
WOJ  C01  C1   C  0  1  N  N  N  -31.005  -7.938  -18.557   1.587  -1.549   0.887  C01  WOJ   1  
WOJ  C02  C2   C  0  1  N  N  S  -30.864  -6.976  -19.737   1.752  -0.976  -0.522  C02  WOJ   2  
WOJ  C03  C3   C  0  1  N  N  N  -29.385  -6.820  -20.042   0.373  -0.781  -1.159  C03  WOJ   3  
WOJ  C05  C4   C  0  1  N  N  N  -29.544  -8.666  -21.710   0.281   1.553  -0.190  C05  WOJ   4  
WOJ  C06  C5   C  0  1  N  N  N  -31.060  -8.670  -21.520   1.663   1.332   0.436  C06  WOJ   5  
WOJ  C07  C6   C  0  1  N  N  R  -31.587  -7.449  -20.912   2.470   0.374  -0.443  C07  WOJ   6  
WOJ  C12  C7   C  0  1  N  N  N  -26.192  -7.170  -21.109  -2.995   0.445  -1.131  C12  WOJ   7  
WOJ  N04  N1   N  0  1  N  N  N  -28.813  -8.157  -20.477  -0.356   0.247  -0.403  N04  WOJ   8  
WOJ  N08  N2   N  0  1  N  N  N  -32.970  -7.649  -20.518   3.806   0.185   0.137  N08  WOJ   9  
WOJ  O10  O1   O  0  1  N  N  N  -26.920  -8.399  -18.808  -1.988   0.811   1.312  O10  WOJ  10  
WOJ  O11  O2   O  0  1  N  N  N  -26.796  -9.762  -20.675  -1.898  -1.473   0.365  O11  WOJ  11  
WOJ  S09  S1   S  0  1  N  N  N  -27.167  -8.436  -20.245  -1.869  -0.062   0.197  S09  WOJ  12  
WOJ  H1   H1   H  0  1  N  N  N  -30.447  -7.545  -17.694   1.075  -2.510   0.831  H1   WOJ  13  
WOJ  H2   H2   H  0  1  N  N  N  -32.068  -8.039  -18.291   2.569  -1.687   1.340  H2   WOJ  14  
WOJ  H3   H3   H  0  1  N  N  N  -30.602  -8.923  -18.837   1.000  -0.860   1.493  H3   WOJ  15  
WOJ  H4   H4   H  0  1  N  N  N  -31.263  -5.996  -19.435   2.339  -1.665  -1.129  H4   WOJ  16  
WOJ  H5   H5   H  0  1  N  N  N  -28.860  -6.473  -19.140   0.491  -0.458  -2.194  H5   WOJ  17  
WOJ  H6   H6   H  0  1  N  N  N  -29.253  -6.085  -20.849  -0.179  -1.720  -1.130  H6   WOJ  18  
WOJ  H7   H7   H  0  1  N  N  N  -29.211  -9.693  -21.921  -0.332   2.155   0.481  H7   WOJ  19  
WOJ  H8   H8   H  0  1  N  N  N  -29.295  -8.017  -22.563   0.391   2.066  -1.146  H8   WOJ  20  
WOJ  H9   H9   H  0  1  N  N  N  -31.532  -8.797  -22.506   2.185   2.286   0.511  H9   WOJ  21  
WOJ  H10  H10  H  0  1  N  N  N  -31.325  -9.520  -20.874   1.547   0.901   1.431  H10  WOJ  22  
WOJ  H11  H11  H  0  1  N  N  N  -31.560  -6.653  -21.671   2.565   0.793  -1.445  H11  WOJ  23  
WOJ  H12  H12  H  0  1  N  N  N  -26.496  -6.172  -20.761  -2.786  -0.139  -2.027  H12  WOJ  24  
WOJ  H13  H13  H  0  1  N  N  N  -25.123  -7.322  -20.897  -4.025   0.275  -0.818  H13  WOJ  25  
WOJ  H14  H14  H  0  1  N  N  N  -26.366  -7.250  -22.192  -2.851   1.504  -1.345  H14  WOJ  26  
WOJ  H15  H15  H  0  1  N  N  N  -33.324  -6.811  -20.103   4.301   1.062   0.198  H15  WOJ  27  
WOJ  H16  H16  H  0  1  N  N  N  -33.516  -7.878  -21.324   3.748  -0.262   1.039  H16  WOJ  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
WOJ  C05  C06  SING  N  N   1  
WOJ  C05  N04  SING  N  N   2  
WOJ  C06  C07  SING  N  N   3  
WOJ  C12  S09  SING  N  N   4  
WOJ  C07  N08  SING  N  N   5  
WOJ  C07  C02  SING  N  N   6  
WOJ  O11  S09  DOUB  N  N   7  
WOJ  N04  S09  SING  N  N   8  
WOJ  N04  C03  SING  N  N   9  
WOJ  S09  O10  DOUB  N  N  10  
WOJ  C03  C02  SING  N  N  11  
WOJ  C02  C01  SING  N  N  12  
WOJ  C01  H1   SING  N  N  13  
WOJ  C01  H2   SING  N  N  14  
WOJ  C01  H3   SING  N  N  15  
WOJ  C02  H4   SING  N  N  16  
WOJ  C03  H5   SING  N  N  17  
WOJ  C03  H6   SING  N  N  18  
WOJ  C05  H7   SING  N  N  19  
WOJ  C05  H8   SING  N  N  20  
WOJ  C06  H9   SING  N  N  21  
WOJ  C06  H10  SING  N  N  22  
WOJ  C07  H11  SING  N  N  23  
WOJ  C12  H12  SING  N  N  24  
WOJ  C12  H13  SING  N  N  25  
WOJ  C12  H14  SING  N  N  26  
WOJ  N08  H15  SING  N  N  27  
WOJ  N08  H16  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
WOJ  SMILES            ACDLabs               12.01  "CC1CN(CCC1N)S(C)(=O)=O"  
WOJ  InChI             InChI                 1.03   "InChI=1S/C7H16N2O2S/c1-6-5-9(12(2,10)11)4-3-7(6)8/h6-7H,3-5,8H2,1-2H3/t6-,7+/m0/s1"  
WOJ  InChIKey          InChI                 1.03   FRNHPJXWQSBQMR-NKWVEPMBSA-N  
WOJ  SMILES_CANONICAL  CACTVS                3.385  "C[C@H]1CN(CC[C@H]1N)[S](C)(=O)=O"  
WOJ  SMILES            CACTVS                3.385  "C[CH]1CN(CC[CH]1N)[S](C)(=O)=O"  
WOJ  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "C[C@H]1CN(CC[C@H]1N)S(=O)(=O)C"  
WOJ  SMILES            "OpenEye OEToolkits"  2.0.7  "CC1CN(CCC1N)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
WOJ  "SYSTEMATIC NAME"  ACDLabs               12.01  "(3S,4R)-3-methyl-1-(methylsulfonyl)piperidin-4-amine"  
WOJ  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "(3~{S},4~{R})-3-methyl-1-methylsulfonyl-piperidin-4-amine"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
WOJ  "Create component"  2020-10-30  RCSB  
WOJ  "Initial release"   2020-11-11  RCSB  
##
