data_GXN
#

_chem_comp.id                                   GXN
_chem_comp.name                                 "[2-[(3-bromanyl-4,5-dimethoxy-phenyl)methyl]-7-methoxy-3,4-dihydro-1~{H}-isoquinolin-6-yl] sulfamate"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C19 H23 Br N2 O6 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2018-10-17
_chem_comp.pdbx_modified_date                   2019-02-22
_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                       487.365
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    GXN
_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       6HX8
_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
GXN  C10  C1   C   0  1  N  N  N  17.416  67.531  40.886   1.555   2.169   1.708  C10  GXN   1  
GXN  C13  C2   C   0  1  Y  N  N  14.588  66.731  38.532   3.916  -0.504   0.465  C13  GXN   2  
GXN  C15  C3   C   0  1  Y  N  N  13.602  67.150  40.774   4.316   1.509  -0.785  C15  GXN   3  
GXN  C17  C4   C   0  1  N  N  N  11.748  65.271  38.567   5.184  -1.125  -2.429  C17  GXN   4  
GXN  BR1  BR1  BR  0  0  N  N  N  14.413  66.403  37.171   4.321  -2.314   0.833  BR1  GXN   5  
GXN  C01  C5   C   0  1  Y  N  N  17.263  64.874  46.492  -3.198  -0.987  -0.523  C01  GXN   6  
GXN  C02  C6   C   0  1  Y  N  N  17.886  65.929  47.165  -4.046   0.104  -0.688  C02  GXN   7  
GXN  C03  C7   C   0  1  Y  N  N  18.344  67.031  46.449  -3.629   1.362  -0.290  C03  GXN   8  
GXN  C04  C8   C   0  1  Y  N  N  18.182  67.086  45.060  -2.373   1.539   0.271  C04  GXN   9  
GXN  C05  C9   C   0  1  Y  N  N  17.564  66.032  44.377  -1.534   0.458   0.439  C05  GXN  10  
GXN  C06  C10  C   0  1  Y  N  N  17.102  64.929  45.103  -1.950  -0.806   0.044  C06  GXN  11  
GXN  C07  C11  C   0  1  N  N  N  18.694  68.287  44.319  -1.960   2.931   0.678  C07  GXN  12  
GXN  C08  C12  C   0  1  N  N  N  18.796  68.004  42.819  -0.765   2.864   1.629  C08  GXN  13  
GXN  C09  C13  C   0  1  N  N  N  17.377  66.070  42.875  -0.167   0.601   1.054  C09  GXN  14  
GXN  C11  C14  C   0  1  Y  N  N  16.034  67.292  40.369   2.633   1.468   0.922  C11  GXN  15  
GXN  C12  C15  C   0  1  Y  N  N  15.901  66.978  39.055   2.928   0.144   1.184  C12  GXN  16  
GXN  C14  C16  C   0  1  Y  N  N  13.425  66.819  39.389   4.613   0.176  -0.522  C14  GXN  17  
GXN  C16  C17  C   0  1  Y  N  N  14.892  67.381  41.239   3.325   2.152  -0.061  C16  GXN  18  
GXN  C18  C18  C   0  1  N  N  N  11.566  68.271  41.417   4.640   3.547  -1.967  C18  GXN  19  
GXN  C19  C19  C   0  1  N  N  N  16.776  62.485  46.547  -2.674  -3.299  -0.711  C19  GXN  20  
GXN  N01  N1   N   0  1  N  N  N  17.501  67.455  42.363   0.264   2.002   1.027  N01  GXN  21  
GXN  N02  N2   N   0  1  N  N  N  15.587  66.060  49.570  -6.722   1.054   0.555  N02  GXN  22  
GXN  O01  O1   O   0  1  N  N  N  12.483  67.218  41.594   4.997   2.181  -1.752  O01  GXN  23  
GXN  O02  O2   O   0  1  N  N  N  12.282  66.569  38.792   5.585  -0.459  -1.230  O02  GXN  24  
GXN  O03  O3   O   0  1  N  N  N  16.794  63.763  47.175  -3.598  -2.228  -0.912  O03  GXN  25  
GXN  O04  O4   O   0  1  N  N  N  18.037  65.852  48.541  -5.278  -0.065  -1.238  O04  GXN  26  
GXN  O05  O5   O   0  1  N  N  N  17.716  66.676  50.872  -5.794  -1.224   0.748  O05  GXN  27  
GXN  O06  O6   O   0  1  N  N  N  17.024  68.126  48.999  -7.531  -0.707  -0.973  O06  GXN  28  
GXN  S01  S1   S   0  1  N  N  N  17.122  66.768  49.543  -6.373  -0.365  -0.224  S01  GXN  29  
GXN  H09  H1   H   0  1  N  N  N  18.087  66.773  40.456   1.497   1.738   2.708  H09  GXN  30  
GXN  H10  H2   H   0  1  N  N  N  17.742  68.532  40.567   1.792   3.230   1.783  H10  GXN  31  
GXN  H13  H3   H   0  1  N  N  N  10.782  65.356  38.049   4.448  -1.892  -2.190  H13  GXN  32  
GXN  H15  H4   H   0  1  N  N  N  12.446  64.690  37.947   4.745  -0.402  -3.117  H15  GXN  33  
GXN  H14  H5   H   0  1  N  N  N  11.603  64.762  39.531   6.054  -1.589  -2.895  H14  GXN  34  
GXN  H01  H6   H   0  1  N  N  N  18.826  67.847  46.967  -4.285   2.210  -0.417  H01  GXN  35  
GXN  H02  H7   H   0  1  N  N  N  16.617  64.113  44.587  -1.291  -1.652   0.173  H02  GXN  36  
GXN  H04  H8   H   0  1  N  N  N  19.690  68.549  44.704  -1.684   3.501  -0.210  H04  GXN  37  
GXN  H03  H9   H   0  1  N  N  N  18.005  69.129  44.480  -2.793   3.423   1.179  H03  GXN  38  
GXN  H06  H10  H   0  1  N  N  N  19.597  67.274  42.632  -0.362   3.865   1.781  H06  GXN  39  
GXN  H05  H11  H   0  1  N  N  N  19.016  68.936  42.278  -1.082   2.447   2.586  H05  GXN  40  
GXN  H08  H12  H   0  1  N  N  N  16.378  65.682  42.626  -0.199   0.255   2.087  H08  GXN  41  
GXN  H07  H13  H   0  1  N  N  N  18.144  65.440  42.400   0.545  -0.005   0.494  H07  GXN  42  
GXN  H11  H14  H   0  1  N  N  N  16.768  66.915  38.415   2.385  -0.387   1.953  H11  GXN  43  
GXN  H12  H15  H   0  1  N  N  N  15.040  67.633  42.279   3.093   3.187  -0.263  H12  GXN  44  
GXN  H17  H16  H   0  1  N  N  N  10.747  68.171  42.145   3.590   3.607  -2.254  H17  GXN  45  
GXN  H16  H17  H   0  1  N  N  N  12.078  69.232  41.571   4.798   4.114  -1.050  H16  GXN  46  
GXN  H18  H18  H   0  1  N  N  N  11.157  68.233  40.397   5.258   3.964  -2.763  H18  GXN  47  
GXN  H21  H19  H   0  1  N  N  N  16.372  61.738  47.246  -1.759  -3.099  -1.267  H21  GXN  48  
GXN  H20  H20  H   0  1  N  N  N  16.142  62.527  45.649  -2.443  -3.386   0.350  H20  GXN  49  
GXN  H19  H21  H   0  1  N  N  N  17.800  62.203  46.260  -3.117  -4.231  -1.064  H19  GXN  50  
GXN  H22  H23  H   0  1  N  N  N  14.987  66.587  50.172  -6.247   1.866   0.319  H22  GXN  51  
GXN  H23  H24  H   0  1  N  N  N  15.207  66.053  48.645  -7.403   1.073   1.246  H23  GXN  52  
#   #
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
GXN  BR1  C13  SING  N  N   1  
GXN  C13  C12  DOUB  Y  N   2  
GXN  C13  C14  SING  Y  N   3  
GXN  C17  O02  SING  N  N   4  
GXN  O02  C14  SING  N  N   5  
GXN  C12  C11  SING  Y  N   6  
GXN  C14  C15  DOUB  Y  N   7  
GXN  C11  C10  SING  N  N   8  
GXN  C11  C16  DOUB  Y  N   9  
GXN  C15  C16  SING  Y  N  10  
GXN  C15  O01  SING  N  N  11  
GXN  C10  N01  SING  N  N  12  
GXN  C18  O01  SING  N  N  13  
GXN  N01  C08  SING  N  N  14  
GXN  N01  C09  SING  N  N  15  
GXN  C08  C07  SING  N  N  16  
GXN  C09  C05  SING  N  N  17  
GXN  C07  C04  SING  N  N  18  
GXN  C05  C04  DOUB  Y  N  19  
GXN  C05  C06  SING  Y  N  20  
GXN  C04  C03  SING  Y  N  21  
GXN  C06  C01  DOUB  Y  N  22  
GXN  C03  C02  DOUB  Y  N  23  
GXN  C01  C02  SING  Y  N  24  
GXN  C01  O03  SING  N  N  25  
GXN  C19  O03  SING  N  N  26  
GXN  C02  O04  SING  N  N  27  
GXN  O04  S01  SING  N  N  28  
GXN  O06  S01  DOUB  N  N  29  
GXN  S01  N02  SING  N  N  30  
GXN  S01  O05  DOUB  N  N  31  
GXN  C10  H09  SING  N  N  32  
GXN  C10  H10  SING  N  N  33  
GXN  C17  H13  SING  N  N  34  
GXN  C17  H15  SING  N  N  35  
GXN  C17  H14  SING  N  N  36  
GXN  C03  H01  SING  N  N  37  
GXN  C06  H02  SING  N  N  38  
GXN  C07  H04  SING  N  N  39  
GXN  C07  H03  SING  N  N  40  
GXN  C08  H06  SING  N  N  41  
GXN  C08  H05  SING  N  N  42  
GXN  C09  H08  SING  N  N  43  
GXN  C09  H07  SING  N  N  44  
GXN  C12  H11  SING  N  N  45  
GXN  C16  H12  SING  N  N  46  
GXN  C18  H17  SING  N  N  47  
GXN  C18  H16  SING  N  N  48  
GXN  C18  H18  SING  N  N  49  
GXN  C19  H21  SING  N  N  50  
GXN  C19  H20  SING  N  N  51  
GXN  C19  H19  SING  N  N  52  
GXN  N02  H22  SING  N  N  53  
GXN  N02  H23  SING  N  N  54  
#   #
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
GXN  InChI             InChI                 1.03   "InChI=1S/C19H23BrN2O6S/c1-25-16-9-14-11-22(5-4-13(14)8-17(16)28-29(21,23)24)10-12-6-15(20)19(27-3)18(7-12)26-2/h6-9H,4-5,10-11H2,1-3H3,(H2,21,23,24)"  
GXN  InChIKey          InChI                 1.03   AAQOREQGNICBFR-UHFFFAOYSA-N  
GXN  SMILES_CANONICAL  CACTVS                3.385  "COc1cc2CN(CCc2cc1O[S](N)(=O)=O)Cc3cc(Br)c(OC)c(OC)c3"  
GXN  SMILES            CACTVS                3.385  "COc1cc2CN(CCc2cc1O[S](N)(=O)=O)Cc3cc(Br)c(OC)c(OC)c3"  
GXN  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "COc1cc(cc(c1OC)Br)CN2CCc3cc(c(cc3C2)OC)OS(=O)(=O)N"  
GXN  SMILES            "OpenEye OEToolkits"  2.0.6  "COc1cc(cc(c1OC)Br)CN2CCc3cc(c(cc3C2)OC)OS(=O)(=O)N"  
#
_pdbx_chem_comp_identifier.comp_id          GXN
_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       "[2-[(3-bromanyl-4,5-dimethoxy-phenyl)methyl]-7-methoxy-3,4-dihydro-1~{H}-isoquinolin-6-yl] sulfamate"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
GXN  "Create component"  2018-10-17  RCSB  
GXN  "Initial release"   2019-02-27  RCSB  
##
