data_J04
#

_chem_comp.id                                   J04
_chem_comp.name                                 "7-methoxy-6-(sulfamoyloxy)-2-[(3,4,5-trimethoxyphenyl)methyl]isoquinolin-2-ium"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C20 H23 N2 O7 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   1
_chem_comp.pdbx_initial_date                    2018-08-01
_chem_comp.pdbx_modified_date                   2019-03-22
_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                       435.471
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    J04
_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       6E91
_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
J04  CBB  C1   C  0  1  N  N  N  -4.278  13.676  10.917   3.668   3.618  -0.449  CBB  J04   1  
J04  OBA  O1   O  0  1  N  N  N  -3.253  13.643  11.870   4.347   2.508  -1.040  OBA  J04   2  
J04  CAU  C2   C  0  1  Y  N  N  -3.114  12.369  12.449   4.163   1.292  -0.460  CAU  J04   3  
J04  CAT  C3   C  0  1  Y  N  N  -3.993  11.337  12.121   3.342   1.169   0.650  CAT  J04   4  
J04  CAV  C4   C  0  1  Y  N  N  -2.075  12.147  13.338   4.794   0.169  -0.983  CAV  J04   5  
J04  OAZ  O2   O  0  1  N  N  N  -1.181  13.180  13.667   5.597   0.284  -2.075  OAZ  J04   6  
J04  CBC  C5   C  0  1  N  N  N   0.078  13.047  13.076   6.981   0.548  -1.838  CBC  J04   7  
J04  CAW  C6   C  0  1  Y  N  N  -1.906  10.904  13.917   4.603  -1.072  -0.386  CAW  J04   8  
J04  OAY  O3   O  0  1  N  N  N  -0.811  10.793  14.808   5.218  -2.173  -0.893  OAY  J04   9  
J04  CBD  C7   C  0  1  N  N  N  -0.513   9.544  15.374   4.976  -3.415  -0.229  CBD  J04  10  
J04  CAX  C8   C  0  1  Y  N  N  -2.795   9.861  13.589   3.784  -1.185   0.728  CAX  J04  11  
J04  CAS  C9   C  0  1  Y  N  N  -3.854  10.063  12.687   3.154  -0.067   1.241  CAS  J04  12  
J04  CAR  C10  C  0  1  N  N  N  -4.889   8.969  12.287   2.261  -0.195   2.447  CAR  J04  13  
J04  NAI  N1   N  1  1  Y  N  N  -4.846   7.696  13.029   0.888  -0.467   2.012  NAI  J04  14  
J04  CAJ  C11  C  0  1  Y  N  N  -4.811   6.490  12.341   0.089   0.549   1.783  CAJ  J04  15  
J04  CAH  C12  C  0  1  Y  N  N  -4.899   7.642  14.418   0.508  -1.728   1.861  CAH  J04  16  
J04  CAG  C13  C  0  1  Y  N  N  -4.859   6.424  15.126  -0.750  -2.057   1.458  CAG  J04  17  
J04  CAE  C14  C  0  1  Y  N  N  -4.802   5.296  14.415  -1.668  -1.022   1.198  CAE  J04  18  
J04  CAD  C15  C  0  1  Y  N  N  -4.753   4.081  15.136  -2.981  -1.278   0.780  CAD  J04  19  
J04  CAF  C16  C  0  1  Y  N  N  -4.770   5.296  13.061  -1.231   0.319   1.364  CAF  J04  20  
J04  CAA  C17  C  0  1  Y  N  N  -4.697   4.091  12.333  -2.124   1.373   1.107  CAA  J04  21  
J04  CAB  C18  C  0  1  Y  N  N  -4.660   2.905  13.039  -3.396   1.093   0.702  CAB  J04  22  
J04  OAK  O4   O  0  1  N  N  N  -4.577   1.646  12.402  -4.259   2.113   0.453  OAK  J04  23  
J04  CAL  C19  C  0  1  N  N  N  -4.900   1.622  11.033  -3.765   3.441   0.636  CAL  J04  24  
J04  CAC  C20  C  0  1  Y  N  N  -4.680   2.910  14.398  -3.827  -0.233   0.542  CAC  J04  25  
J04  OAM  O5   O  0  1  N  N  N  -4.583   1.643  14.974  -5.101  -0.480   0.138  OAM  J04  26  
J04  SAN  S1   S  0  1  N  N  N  -5.212   1.273  16.449  -5.264  -0.569  -1.373  SAN  J04  27  
J04  OAO  O6   O  0  1  N  N  N  -6.757   1.746  16.446  -6.661  -0.626  -1.623  OAO  J04  28  
J04  OAP  O7   O  0  1  N  N  N  -4.314   1.921  17.627  -4.416   0.428  -1.927  OAP  J04  29  
J04  NAQ  N2   N  0  1  N  N  N  -5.075  -0.410  16.469  -4.643  -2.029  -1.848  NAQ  J04  30  
J04  H1   H1   H  0  1  N  N  N  -4.351  14.688  10.491   3.901   4.525  -1.008  H1   J04  31  
J04  H2   H2   H  0  1  N  N  N  -4.056  12.956  10.115   2.593   3.441  -0.475  H2   J04  32  
J04  H3   H3   H  0  1  N  N  N  -5.232  13.410  11.395   3.993   3.734   0.584  H3   J04  33  
J04  H4   H4   H  0  1  N  N  N  -4.793  11.523  11.420   2.848   2.041   1.055  H4   J04  34  
J04  H5   H5   H  0  1  N  N  N   0.717  13.889  13.380   7.084   1.490  -1.299  H5   J04  35  
J04  H6   H6   H  0  1  N  N  N   0.538  12.102  13.401   7.409  -0.259  -1.244  H6   J04  36  
J04  H7   H7   H  0  1  N  N  N  -0.029  13.045  11.981   7.506   0.616  -2.791  H7   J04  37  
J04  H8   H8   H  0  1  N  N  N   0.360   9.640  16.036   5.309  -3.345   0.806  H8   J04  38  
J04  H9   H9   H  0  1  N  N  N  -1.377   9.190  15.956   3.909  -3.638  -0.253  H9   J04  39  
J04  H10  H10  H  0  1  N  N  N  -0.289   8.823  14.574   5.525  -4.210  -0.734  H10  J04  40  
J04  H11  H11  H  0  1  N  N  N  -2.660   8.888  14.039   3.635  -2.148   1.192  H11  J04  41  
J04  H12  H12  H  0  1  N  N  N  -5.893   9.398  12.424   2.612  -1.014   3.074  H12  J04  42  
J04  H13  H13  H  0  1  N  N  N  -4.731   8.737  11.223   2.284   0.734   3.017  H13  J04  43  
J04  H14  H14  H  0  1  N  N  N  -4.815   6.477  11.261   0.445   1.559   1.917  H14  J04  44  
J04  H15  H15  H  0  1  N  N  N  -4.973   8.565  14.973   1.218  -2.518   2.062  H15  J04  45  
J04  H16  H16  H  0  1  N  N  N  -4.874   6.404  16.206  -1.039  -3.091   1.341  H16  J04  46  
J04  H17  H17  H  0  1  N  N  N  -4.772   4.066  16.216  -3.321  -2.294   0.647  H17  J04  47  
J04  H18  H18  H  0  1  N  N  N  -4.671   4.095  11.253  -1.804   2.397   1.226  H18  J04  48  
J04  H19  H19  H  0  1  N  N  N  -4.800   0.596  10.650  -3.448   3.572   1.671  H19  J04  49  
J04  H20  H20  H  0  1  N  N  N  -5.936   1.965  10.895  -2.916   3.608  -0.027  H20  J04  50  
J04  H21  H21  H  0  1  N  N  N  -4.217   2.287  10.484  -4.553   4.158   0.404  H21  J04  51  
J04  H22  H22  H  0  1  N  N  N  -5.432  -0.764  17.334  -4.269  -2.634  -1.189  H22  J04  52  
J04  H23  H23  H  0  1  N  N  N  -5.599  -0.796  15.710  -4.653  -2.278  -2.786  H23  J04  53  
#   #
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
J04  CBB  OBA  SING  N  N   1  
J04  CAL  OAK  SING  N  N   2  
J04  OBA  CAU  SING  N  N   3  
J04  CAT  CAU  DOUB  Y  N   4  
J04  CAT  CAS  SING  Y  N   5  
J04  CAR  CAS  SING  N  N   6  
J04  CAR  NAI  SING  N  N   7  
J04  CAA  CAB  DOUB  Y  N   8  
J04  CAA  CAF  SING  Y  N   9  
J04  CAJ  NAI  DOUB  Y  N  10  
J04  CAJ  CAF  SING  Y  N  11  
J04  OAK  CAB  SING  N  N  12  
J04  CAU  CAV  SING  Y  N  13  
J04  CAS  CAX  DOUB  Y  N  14  
J04  NAI  CAH  SING  Y  N  15  
J04  CAB  CAC  SING  Y  N  16  
J04  CAF  CAE  DOUB  Y  N  17  
J04  CBC  OAZ  SING  N  N  18  
J04  CAV  OAZ  SING  N  N  19  
J04  CAV  CAW  DOUB  Y  N  20  
J04  CAX  CAW  SING  Y  N  21  
J04  CAW  OAY  SING  N  N  22  
J04  CAC  OAM  SING  N  N  23  
J04  CAC  CAD  DOUB  Y  N  24  
J04  CAE  CAG  SING  Y  N  25  
J04  CAE  CAD  SING  Y  N  26  
J04  CAH  CAG  DOUB  Y  N  27  
J04  OAY  CBD  SING  N  N  28  
J04  OAM  SAN  SING  N  N  29  
J04  OAO  SAN  DOUB  N  N  30  
J04  SAN  NAQ  SING  N  N  31  
J04  SAN  OAP  DOUB  N  N  32  
J04  CBB  H1   SING  N  N  33  
J04  CBB  H2   SING  N  N  34  
J04  CBB  H3   SING  N  N  35  
J04  CAT  H4   SING  N  N  36  
J04  CBC  H5   SING  N  N  37  
J04  CBC  H6   SING  N  N  38  
J04  CBC  H7   SING  N  N  39  
J04  CBD  H8   SING  N  N  40  
J04  CBD  H9   SING  N  N  41  
J04  CBD  H10  SING  N  N  42  
J04  CAX  H11  SING  N  N  43  
J04  CAR  H12  SING  N  N  44  
J04  CAR  H13  SING  N  N  45  
J04  CAJ  H14  SING  N  N  46  
J04  CAH  H15  SING  N  N  47  
J04  CAG  H16  SING  N  N  48  
J04  CAD  H17  SING  N  N  49  
J04  CAA  H18  SING  N  N  50  
J04  CAL  H19  SING  N  N  51  
J04  CAL  H20  SING  N  N  52  
J04  CAL  H21  SING  N  N  53  
J04  NAQ  H22  SING  N  N  54  
J04  NAQ  H23  SING  N  N  55  
#   #
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
J04  SMILES            ACDLabs               12.01  "COc1c(OC)c(OC)cc(c1)C[n+]2ccc3cc(c(cc3c2)OC)OS(N)(=O)=O"  
J04  InChI             InChI                 1.03   "InChI=1S/C20H23N2O7S/c1-25-16-10-15-12-22(6-5-14(15)9-17(16)29-30(21,23)24)11-13-7-18(26-2)20(28-4)19(8-13)27-3/h5-10,12H,11H2,1-4H3,(H2,21,23,24)/q+1"  
J04  InChIKey          InChI                 1.03   PYOXNDQOQYGSNQ-UHFFFAOYSA-N  
J04  SMILES_CANONICAL  CACTVS                3.385  "COc1cc2c[n+](Cc3cc(OC)c(OC)c(OC)c3)ccc2cc1O[S](N)(=O)=O"  
J04  SMILES            CACTVS                3.385  "COc1cc2c[n+](Cc3cc(OC)c(OC)c(OC)c3)ccc2cc1O[S](N)(=O)=O"  
J04  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "COc1cc(cc(c1OC)OC)C[n+]2ccc3cc(c(cc3c2)OC)OS(=O)(=O)N"  
J04  SMILES            "OpenEye OEToolkits"  2.0.6  "COc1cc(cc(c1OC)OC)C[n+]2ccc3cc(c(cc3c2)OC)OS(=O)(=O)N"  
#   #
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
J04  "SYSTEMATIC NAME"  ACDLabs               12.01  "7-methoxy-6-(sulfamoyloxy)-2-[(3,4,5-trimethoxyphenyl)methyl]isoquinolin-2-ium"  
J04  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.6  "[7-methoxy-2-[(3,4,5-trimethoxyphenyl)methyl]isoquinolin-2-ium-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
J04  "Create component"  2018-08-01  RCSB  
J04  "Initial release"   2019-03-27  RCSB  
##
