data_LVV
#

_chem_comp.id                                   LVV
_chem_comp.name                                 "4-[(4-methylphenyl)methyl]-1,4-thiazinane 1,1-dioxide"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C12 H17 N O2 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-03-15
_chem_comp.pdbx_modified_date                   2019-08-16
_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                       239.334
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    LVV
_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       5QPT
_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
LVV  C4   C1   C  0  1  Y  N  N  -15.225  -21.227  -23.789   1.926  -0.864  -0.282  C4   LVV   1  
LVV  C5   C2   C  0  1  Y  N  N  -15.956  -20.345  -24.658   2.616  -1.043   0.903  C5   LVV   2  
LVV  C6   C3   C  0  1  Y  N  N  -16.590  -20.822  -25.779   3.771  -0.324   1.145  C6   LVV   3  
LVV  C7   C4   C  0  1  N  N  N  -14.537  -20.770  -22.528   0.666  -1.647  -0.547  C7   LVV   4  
LVV  C8   C5   C  0  1  N  N  N  -13.327  -18.730  -21.722  -1.702  -1.720  -0.068  C8   LVV   5  
LVV  C10  C6   C  0  1  N  N  N  -15.972  -17.420  -21.484  -1.573   1.306   0.013  C10  LVV   6  
LVV  N    N1   N  0  1  N  N  N  -14.566  -19.257  -22.346  -0.492  -0.896  -0.044  N    LVV   7  
LVV  C    C7   C  0  1  N  N  N  -17.283  -22.647  -27.213   5.497   1.358   0.468  C    LVV   8  
LVV  O    O1   O  0  1  N  N  N  -14.642  -17.370  -19.352  -3.754   0.366  -1.146  O    LVV   9  
LVV  C1   C8   C  0  1  Y  N  N  -16.527  -22.164  -26.083   4.237   0.574   0.204  C1   LVV  10  
LVV  C11  C9   C  0  1  N  N  N  -15.833  -18.911  -21.593  -0.658   0.363  -0.775  C11  LVV  11  
LVV  C2   C10  C  0  1  Y  N  N  -15.731  -23.047  -25.278   3.548   0.753  -0.982  C2   LVV  12  
LVV  C3   C11  C  0  1  Y  N  N  -15.110  -22.555  -24.121   2.389   0.038  -1.222  C3   LVV  13  
LVV  C9   C12  C  0  1  N  N  N  -13.430  -17.308  -21.689  -2.776  -1.094   0.828  C9   LVV  14  
LVV  O1   O2   O  0  1  N  N  N  -14.771  -15.395  -20.868  -3.964   1.246   1.136  O1   LVV  15  
LVV  S    S1   S  0  1  N  N  N  -14.678  -16.763  -20.630  -3.214   0.538   0.158  S    LVV  16  
LVV  H1   H1   H  0  1  N  N  N  -16.007  -19.292  -24.426   2.251  -1.744   1.639  H1   LVV  17  
LVV  H2   H2   H  0  1  N  N  N  -17.137  -20.147  -26.421   4.310  -0.464   2.071  H2   LVV  18  
LVV  H3   H3   H  0  1  N  N  N  -15.039  -21.236  -21.667   0.557  -1.809  -1.619  H3   LVV  19  
LVV  H4   H4   H  0  1  N  N  N  -13.488  -21.098  -22.563   0.723  -2.609  -0.038  H4   LVV  20  
LVV  H5   H5   H  0  1  N  N  N  -13.226  -19.122  -20.699  -2.076  -1.786  -1.089  H5   LVV  21  
LVV  H6   H6   H  0  1  N  N  N  -12.451  -19.029  -22.317  -1.465  -2.720   0.296  H6   LVV  22  
LVV  H7   H7   H  0  1  N  N  N  -15.996  -16.985  -22.494  -1.158   1.473   1.007  H7   LVV  23  
LVV  H8   H8   H  0  1  N  N  N  -16.909  -17.182  -20.959  -1.659   2.258  -0.512  H8   LVV  24  
LVV  H10  H10  H  0  1  N  N  N  -16.662  -22.595  -28.119   6.356   0.801   0.096  H10  LVV  25  
LVV  H11  H11  H  0  1  N  N  N  -17.584  -23.690  -27.034   5.439   2.320  -0.040  H11  LVV  26  
LVV  H12  H12  H  0  1  N  N  N  -18.180  -22.025  -27.347   5.605   1.520   1.541  H12  LVV  27  
LVV  H13  H13  H  0  1  N  N  N  -16.701  -19.320  -22.132  -1.100   0.160  -1.750  H13  LVV  28  
LVV  H14  H14  H  0  1  N  N  N  -15.789  -19.348  -20.584   0.316   0.833  -0.911  H14  LVV  29  
LVV  H15  H15  H  0  1  N  N  N  -15.611  -24.082  -25.561   3.912   1.454  -1.717  H15  LVV  30  
LVV  H16  H16  H  0  1  N  N  N  -14.540  -23.221  -23.490   1.851   0.178  -2.147  H16  LVV  31  
LVV  H17  H17  H  0  1  N  N  N  -12.471  -16.892  -21.348  -3.660  -1.733   0.841  H17  LVV  32  
LVV  H18  H18  H  0  1  N  N  N  -13.646  -16.946  -22.705  -2.389  -0.982   1.840  H18  LVV  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
LVV  C    C1   SING  N  N   1  
LVV  C1   C6   DOUB  Y  N   2  
LVV  C1   C2   SING  Y  N   3  
LVV  C6   C5   SING  Y  N   4  
LVV  C2   C3   DOUB  Y  N   5  
LVV  C5   C4   DOUB  Y  N   6  
LVV  C3   C4   SING  Y  N   7  
LVV  C4   C7   SING  N  N   8  
LVV  C7   N    SING  N  N   9  
LVV  N    C8   SING  N  N  10  
LVV  N    C11  SING  N  N  11  
LVV  C8   C9   SING  N  N  12  
LVV  C9   S    SING  N  N  13  
LVV  C11  C10  SING  N  N  14  
LVV  C10  S    SING  N  N  15  
LVV  O1   S    DOUB  N  N  16  
LVV  S    O    DOUB  N  N  17  
LVV  C5   H1   SING  N  N  18  
LVV  C6   H2   SING  N  N  19  
LVV  C7   H3   SING  N  N  20  
LVV  C7   H4   SING  N  N  21  
LVV  C8   H5   SING  N  N  22  
LVV  C8   H6   SING  N  N  23  
LVV  C10  H7   SING  N  N  24  
LVV  C10  H8   SING  N  N  25  
LVV  C    H10  SING  N  N  26  
LVV  C    H11  SING  N  N  27  
LVV  C    H12  SING  N  N  28  
LVV  C11  H13  SING  N  N  29  
LVV  C11  H14  SING  N  N  30  
LVV  C2   H15  SING  N  N  31  
LVV  C3   H16  SING  N  N  32  
LVV  C9   H17  SING  N  N  33  
LVV  C9   H18  SING  N  N  34  
#   #
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
LVV  InChI             InChI                 1.03   "InChI=1S/C12H17NO2S/c1-11-2-4-12(5-3-11)10-13-6-8-16(14,15)9-7-13/h2-5H,6-10H2,1H3"  
LVV  InChIKey          InChI                 1.03   PBEMXBVPRZGFNM-UHFFFAOYSA-N  
LVV  SMILES_CANONICAL  CACTVS                3.385  "Cc1ccc(CN2CC[S](=O)(=O)CC2)cc1"  
LVV  SMILES            CACTVS                3.385  "Cc1ccc(CN2CC[S](=O)(=O)CC2)cc1"  
LVV  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "Cc1ccc(cc1)CN2CCS(=O)(=O)CC2"  
LVV  SMILES            "OpenEye OEToolkits"  2.0.6  "Cc1ccc(cc1)CN2CCS(=O)(=O)CC2"  
#
_pdbx_chem_comp_identifier.comp_id          LVV
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.6
_pdbx_chem_comp_identifier.identifier       "4-[(4-methylphenyl)methyl]-1,4-thiazinane 1,1-dioxide"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
LVV  "Create component"  2019-03-15  RCSB  
LVV  "Initial release"   2019-08-21  RCSB  
##
