data_V0W
#

_chem_comp.id                                   V0W
_chem_comp.name                                 "1-methyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C13 H20 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                    2021-04-01
_chem_comp.pdbx_modified_date                   2021-06-04
_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                       268.375
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    V0W
_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       7O3F
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBE
#   #
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
V0W  C01  C1   C  0  1  N  N  N  -19.757  -20.972   4.611   5.697  -0.319  -1.050  C01  V0W   1  
V0W  C02  C2   C  0  1  Y  N  N  -18.808  -21.084   3.411   4.285  -0.190  -0.539  C02  V0W   2  
V0W  C03  C3   C  0  1  Y  N  N  -17.883  -22.110   3.322   3.599  -1.312  -0.113  C03  V0W   3  
V0W  C04  C4   C  0  1  Y  N  N  -17.031  -22.178   2.202   2.304  -1.195   0.355  C04  V0W   4  
V0W  C05  C5   C  0  1  Y  N  N  -17.164  -21.208   1.226   1.695   0.045   0.398  C05  V0W   5  
V0W  C09  C6   C  0  1  N  N  N  -16.825  -23.481  -1.667  -1.432  -1.345  -0.662  C09  V0W   6  
V0W  C10  C7   C  0  1  N  N  N  -15.832  -23.802  -2.797  -2.924  -1.348  -1.045  C10  V0W   7  
V0W  C12  C8   C  0  1  N  N  N  -15.273  -23.701  -4.923  -4.974  -1.011   0.164  C12  V0W   8  
V0W  C13  C9   C  0  1  N  N  N  -16.483  -22.060  -4.195  -3.779   0.870  -0.768  C13  V0W   9  
V0W  C14  C10  C  0  1  N  N  N  -17.918  -21.635  -3.792  -2.652   1.777  -0.478  C14  V0W  10  
V0W  C15  C11  C  0  1  N  N  N  -17.989  -21.229  -2.280  -1.343   1.191  -1.064  C15  V0W  11  
V0W  C17  C12  C  0  1  Y  N  N  -18.096  -20.184   1.307   2.381   1.168  -0.026  C17  V0W  12  
V0W  C18  C13  C  0  1  Y  N  N  -18.935  -20.121   2.409   3.678   1.051  -0.490  C18  V0W  13  
V0W  N08  N1   N  0  1  N  N  N  -17.045  -22.040  -1.507  -0.963   0.013  -0.315  N08  V0W  14  
V0W  N11  N2   N  0  1  N  N  N  -16.221  -23.395  -4.072  -3.654  -0.458  -0.168  N11  V0W  15  
V0W  O07  O1   O  0  1  N  N  N  -14.896  -21.989   0.011  -0.187  -0.928   1.830  O07  V0W  16  
V0W  O16  O2   O  0  1  N  N  N  -15.665  -19.866  -0.479  -0.109   1.538   1.427  O16  V0W  17  
V0W  S06  S1   S  0  1  N  N  N  -16.116  -21.240  -0.247   0.041   0.194   0.989  S06  V0W  18  
V0W  H1   H1   H  0  1  N  N  N  -20.677  -21.539   4.406   5.679  -0.492  -2.126  H1   V0W  19  
V0W  H2   H2   H  0  1  N  N  N  -19.266  -21.382   5.506   6.245   0.600  -0.839  H2   V0W  20  
V0W  H3   H3   H  0  1  N  N  N  -20.008  -19.915   4.782   6.188  -1.157  -0.555  H3   V0W  21  
V0W  H4   H4   H  0  1  N  N  N  -17.815  -22.852   4.104   4.075  -2.281  -0.148  H4   V0W  22  
V0W  H5   H5   H  0  1  N  N  N  -16.296  -22.964   2.109   1.768  -2.072   0.687  H5   V0W  23  
V0W  H6   H6   H  0  1  N  N  N  -17.788  -23.962  -1.896  -1.283  -2.003   0.195  H6   V0W  24  
V0W  H7   H7   H  0  1  N  N  N  -16.429  -23.884  -0.724  -0.849  -1.719  -1.503  H7   V0W  25  
V0W  H8   H8   H  0  1  N  N  N  -15.685  -24.892  -2.819  -3.034  -1.013  -2.076  H8   V0W  26  
V0W  H9   H9   H  0  1  N  N  N  -14.878  -23.308  -2.560  -3.321  -2.359  -0.948  H9   V0W  27  
V0W  H10  H10  H  0  1  N  N  N  -15.042  -24.774  -4.845  -5.547  -1.158  -0.752  H10  V0W  28  
V0W  H11  H11  H  0  1  N  N  N  -15.610  -23.472  -5.945  -4.850  -1.967   0.672  H11  V0W  29  
V0W  H12  H12  H  0  1  N  N  N  -14.371  -23.114  -4.694  -5.505  -0.319   0.817  H12  V0W  30  
V0W  H13  H13  H  0  1  N  N  N  -15.773  -21.513  -3.557  -4.696   1.331  -0.403  H13  V0W  31  
V0W  H14  H14  H  0  1  N  N  N  -16.326  -21.777  -5.246  -3.860   0.755  -1.849  H14  V0W  32  
V0W  H15  H15  H  0  1  N  N  N  -18.224  -20.777  -4.408  -2.845   2.751  -0.927  H15  V0W  33  
V0W  H16  H16  H  0  1  N  N  N  -18.604  -22.476  -3.970  -2.546   1.891   0.601  H16  V0W  34  
V0W  H17  H17  H  0  1  N  N  N  -17.729  -20.165  -2.174  -1.502   0.921  -2.109  H17  V0W  35  
V0W  H18  H18  H  0  1  N  N  N  -19.009  -21.397  -1.904  -0.549   1.935  -0.998  H18  V0W  36  
V0W  H19  H19  H  0  1  N  N  N  -18.167  -19.446   0.522   1.905   2.136   0.007  H19  V0W  37  
V0W  H20  H20  H  0  1  N  N  N  -19.675  -19.339   2.491   4.214   1.928  -0.822  H20  V0W  38  
#   #
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
V0W  C12  N11  SING  N  N   1  
V0W  C13  N11  SING  N  N   2  
V0W  C13  C14  SING  N  N   3  
V0W  N11  C10  SING  N  N   4  
V0W  C14  C15  SING  N  N   5  
V0W  C10  C09  SING  N  N   6  
V0W  C15  N08  SING  N  N   7  
V0W  C09  N08  SING  N  N   8  
V0W  N08  S06  SING  N  N   9  
V0W  O16  S06  DOUB  N  N  10  
V0W  S06  O07  DOUB  N  N  11  
V0W  S06  C05  SING  N  N  12  
V0W  C05  C17  DOUB  Y  N  13  
V0W  C05  C04  SING  Y  N  14  
V0W  C17  C18  SING  Y  N  15  
V0W  C04  C03  DOUB  Y  N  16  
V0W  C18  C02  DOUB  Y  N  17  
V0W  C03  C02  SING  Y  N  18  
V0W  C02  C01  SING  N  N  19  
V0W  C01  H1   SING  N  N  20  
V0W  C01  H2   SING  N  N  21  
V0W  C01  H3   SING  N  N  22  
V0W  C03  H4   SING  N  N  23  
V0W  C04  H5   SING  N  N  24  
V0W  C09  H6   SING  N  N  25  
V0W  C09  H7   SING  N  N  26  
V0W  C10  H8   SING  N  N  27  
V0W  C10  H9   SING  N  N  28  
V0W  C12  H10  SING  N  N  29  
V0W  C12  H11  SING  N  N  30  
V0W  C12  H12  SING  N  N  31  
V0W  C13  H13  SING  N  N  32  
V0W  C13  H14  SING  N  N  33  
V0W  C14  H15  SING  N  N  34  
V0W  C14  H16  SING  N  N  35  
V0W  C15  H17  SING  N  N  36  
V0W  C15  H18  SING  N  N  37  
V0W  C17  H19  SING  N  N  38  
V0W  C18  H20  SING  N  N  39  
#   #
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
V0W  InChI             InChI                 1.03   "InChI=1S/C13H20N2O2S/c1-12-4-6-13(7-5-12)18(16,17)15-9-3-8-14(2)10-11-15/h4-7H,3,8-11H2,1-2H3"  
V0W  InChIKey          InChI                 1.03   XUCATVRSDLBKNC-UHFFFAOYSA-N  
V0W  SMILES_CANONICAL  CACTVS                3.385  "CN1CCCN(CC1)[S](=O)(=O)c2ccc(C)cc2"  
V0W  SMILES            CACTVS                3.385  "CN1CCCN(CC1)[S](=O)(=O)c2ccc(C)cc2"  
V0W  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "Cc1ccc(cc1)S(=O)(=O)N2CCCN(CC2)C"  
V0W  SMILES            "OpenEye OEToolkits"  2.0.7  "Cc1ccc(cc1)S(=O)(=O)N2CCCN(CC2)C"  
#
_pdbx_chem_comp_identifier.comp_id          V0W
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.7
_pdbx_chem_comp_identifier.identifier       "1-methyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
V0W  "Create component"  2021-04-01  PDBE  
V0W  "Initial release"   2021-06-09  RCSB  
##
