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 ##