data_HZY # _chem_comp.id HZY _chem_comp.name "6-(sulfamoyloxy)-2-[(3,4,5-trimethoxyphenyl)methyl]isoquinolin-2-ium" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H21 N2 O6 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 405.445 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HZY _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 6E92 _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 HZY CAZ C1 C 0 1 N N N -3.487 14.435 11.971 -4.821 3.425 0.509 CAZ HZY 1 HZY OAW O1 O 0 1 N N N -2.781 13.382 11.372 -5.258 2.105 0.836 OAW HZY 2 HZY CAN C2 C 0 1 Y N N -3.369 12.120 11.522 -4.616 1.073 0.226 CAN HZY 3 HZY CAM C3 C 0 1 Y N N -2.952 11.309 12.562 -3.587 1.327 -0.668 CAM HZY 4 HZY CAO C4 C 0 1 Y N N -4.351 11.681 10.639 -4.986 -0.238 0.502 CAO HZY 5 HZY OAX O2 O 0 1 N N N -4.771 12.509 9.586 -5.992 -0.492 1.383 OAX HZY 6 HZY CBA C5 C 0 1 N N N -4.450 12.057 8.298 -5.628 -0.651 2.756 CBA HZY 7 HZY CAP C6 C 0 1 Y N N -4.923 10.428 10.814 -4.326 -1.289 -0.123 CAP HZY 8 HZY OAY O3 O 0 1 N N N -5.912 9.966 9.933 -4.685 -2.574 0.143 OAY HZY 9 HZY CBB C7 C 0 1 N N N -7.063 10.756 9.854 -3.964 -3.603 -0.536 CBB HZY 10 HZY CAQ C8 C 0 1 Y N N -4.504 9.617 11.861 -3.302 -1.027 -1.020 CAQ HZY 11 HZY CAL C9 C 0 1 Y N N -3.521 10.058 12.736 -2.933 0.278 -1.288 CAL HZY 12 HZY CAK C10 C 0 1 N N N -3.022 9.215 13.908 -1.815 0.559 -2.259 CAK HZY 13 HZY NAI N1 N 1 1 Y N N -3.666 7.934 14.177 -0.541 0.605 -1.536 NAI HZY 14 HZY CAJ C11 C 0 1 Y N N -2.883 6.813 14.193 0.142 -0.507 -1.396 CAJ HZY 15 HZY CAH C12 C 0 1 Y N N -5.015 7.791 14.487 -0.125 1.769 -1.057 CAH HZY 16 HZY CAG C13 C 0 1 Y N N -5.594 6.545 14.784 1.048 1.888 -0.376 CAG HZY 17 HZY CAE C14 C 0 1 Y N N -4.803 5.490 14.768 1.835 0.737 -0.181 CAE HZY 18 HZY CAD C15 C 0 1 Y N N -5.357 4.225 15.060 3.053 0.775 0.508 CAD HZY 19 HZY CAF C16 C 0 1 Y N N -3.493 5.614 14.480 1.366 -0.494 -0.710 CAF HZY 20 HZY CAA C17 C 0 1 Y N N -2.660 4.514 14.473 2.133 -1.657 -0.534 CAA HZY 21 HZY CAB C18 C 0 1 Y N N -3.196 3.297 14.749 3.313 -1.588 0.140 CAB HZY 22 HZY CAC C19 C 0 1 Y N N -4.504 3.146 15.055 3.773 -0.377 0.666 CAC HZY 23 HZY OAR O4 O 0 1 N N N -4.855 1.813 15.256 4.956 -0.343 1.334 OAR HZY 24 HZY SAS S1 S 0 1 N N N -5.489 1.110 16.589 6.160 -0.061 0.446 SAS HZY 25 HZY OAT O5 O 0 1 N N N -4.741 1.547 17.962 7.310 -0.259 1.256 OAT HZY 26 HZY OAU O6 O 0 1 N N N -7.088 1.375 16.579 5.935 -0.763 -0.769 OAU HZY 27 HZY NAV N2 N 0 1 N N N -5.134 -0.516 16.341 6.125 1.551 0.069 NAV HZY 28 HZY H1 H1 H 0 1 N N N -2.951 15.380 11.801 -4.945 3.594 -0.561 H1 HZY 29 HZY H2 H2 H 0 1 N N N -4.493 14.500 11.530 -5.415 4.152 1.063 H2 HZY 30 HZY H3 H3 H 0 1 N N N -3.572 14.251 13.052 -3.770 3.536 0.775 H3 HZY 31 HZY H4 H4 H 0 1 N N N -2.183 11.651 13.238 -3.296 2.345 -0.880 H4 HZY 32 HZY H5 H5 H 0 1 N N N -4.823 12.776 7.553 -4.936 -1.487 2.854 H5 HZY 33 HZY H6 H6 H 0 1 N N N -3.358 11.965 8.204 -5.150 0.261 3.113 H6 HZY 34 HZY H7 H7 H 0 1 N N N -4.917 11.076 8.127 -6.522 -0.848 3.348 H7 HZY 35 HZY H8 H8 H 0 1 N N N -7.769 10.306 9.140 -4.086 -3.483 -1.612 H8 HZY 36 HZY H9 H9 H 0 1 N N N -7.534 10.817 10.846 -2.907 -3.535 -0.280 H9 HZY 37 HZY H10 H10 H 0 1 N N N -6.791 11.766 9.514 -4.349 -4.577 -0.234 H10 HZY 38 HZY H11 H11 H 0 1 N N N -4.945 8.640 11.995 -2.789 -1.843 -1.507 H11 HZY 39 HZY H12 H12 H 0 1 N N N -1.956 9.010 13.728 -1.779 -0.230 -3.009 H12 HZY 40 HZY H13 H13 H 0 1 N N N -3.129 9.827 14.815 -1.990 1.517 -2.747 H13 HZY 41 HZY H14 H14 H 0 1 N N N -1.824 6.867 13.988 -0.237 -1.431 -1.808 H14 HZY 42 HZY H15 H15 H 0 1 N N N -5.641 8.671 14.500 -0.733 2.648 -1.211 H15 HZY 43 HZY H16 H16 H 0 1 N N N -6.645 6.455 15.016 1.369 2.846 0.006 H16 HZY 44 HZY H17 H17 H 0 1 N N N -6.408 4.109 15.279 3.422 1.707 0.912 H17 HZY 45 HZY H18 H18 H 0 1 N N N -1.608 4.618 14.253 1.789 -2.601 -0.931 H18 HZY 46 HZY H19 H19 H 0 1 N N N -2.559 2.425 14.723 3.902 -2.484 0.274 H19 HZY 47 HZY H20 H20 H 0 1 N N N -5.481 -1.054 17.109 6.953 2.029 -0.094 H20 HZY 48 HZY H21 H21 H 0 1 N N N -5.566 -0.826 15.494 5.276 2.017 0.011 H21 HZY 49 # # 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 HZY CBA OAX SING N N 1 HZY OAX CAO SING N N 2 HZY CBB OAY SING N N 3 HZY OAY CAP SING N N 4 HZY CAO CAP DOUB Y N 5 HZY CAO CAN SING Y N 6 HZY CAP CAQ SING Y N 7 HZY OAW CAN SING N N 8 HZY OAW CAZ SING N N 9 HZY CAN CAM DOUB Y N 10 HZY CAQ CAL DOUB Y N 11 HZY CAM CAL SING Y N 12 HZY CAL CAK SING N N 13 HZY CAK NAI SING N N 14 HZY NAI CAJ DOUB Y N 15 HZY NAI CAH SING Y N 16 HZY CAJ CAF SING Y N 17 HZY CAA CAF DOUB Y N 18 HZY CAA CAB SING Y N 19 HZY CAF CAE SING Y N 20 HZY CAH CAG DOUB Y N 21 HZY CAB CAC DOUB Y N 22 HZY CAE CAG SING Y N 23 HZY CAE CAD DOUB Y N 24 HZY CAC CAD SING Y N 25 HZY CAC OAR SING N N 26 HZY OAR SAS SING N N 27 HZY NAV SAS SING N N 28 HZY OAU SAS DOUB N N 29 HZY SAS OAT DOUB N N 30 HZY CAZ H1 SING N N 31 HZY CAZ H2 SING N N 32 HZY CAZ H3 SING N N 33 HZY CAM H4 SING N N 34 HZY CBA H5 SING N N 35 HZY CBA H6 SING N N 36 HZY CBA H7 SING N N 37 HZY CBB H8 SING N N 38 HZY CBB H9 SING N N 39 HZY CBB H10 SING N N 40 HZY CAQ H11 SING N N 41 HZY CAK H12 SING N N 42 HZY CAK H13 SING N N 43 HZY CAJ H14 SING N N 44 HZY CAH H15 SING N N 45 HZY CAG H16 SING N N 46 HZY CAD H17 SING N N 47 HZY CAA H18 SING N N 48 HZY CAB H19 SING N N 49 HZY NAV H20 SING N N 50 HZY NAV H21 SING N N 51 # # 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 HZY SMILES ACDLabs 12.01 "COc1cc(cc(c1OC)OC)C[n+]2cc3c(cc2)cc(cc3)OS(=O)(=O)N" HZY InChI InChI 1.03 "InChI=1S/C19H21N2O6S/c1-24-17-8-13(9-18(25-2)19(17)26-3)11-21-7-6-14-10-16(27-28(20,22)23)5-4-15(14)12-21/h4-10,12H,11H2,1-3H3,(H2,20,22,23)/q+1" HZY InChIKey InChI 1.03 NINGXBBUHSHWQA-UHFFFAOYSA-N HZY SMILES_CANONICAL CACTVS 3.385 "COc1cc(C[n+]2ccc3cc(O[S](N)(=O)=O)ccc3c2)cc(OC)c1OC" HZY SMILES CACTVS 3.385 "COc1cc(C[n+]2ccc3cc(O[S](N)(=O)=O)ccc3c2)cc(OC)c1OC" HZY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COc1cc(cc(c1OC)OC)C[n+]2ccc3cc(ccc3c2)OS(=O)(=O)N" HZY SMILES "OpenEye OEToolkits" 2.0.6 "COc1cc(cc(c1OC)OC)C[n+]2ccc3cc(ccc3c2)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 HZY "SYSTEMATIC NAME" ACDLabs 12.01 "6-(sulfamoyloxy)-2-[(3,4,5-trimethoxyphenyl)methyl]isoquinolin-2-ium" HZY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[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 HZY "Create component" 2018-08-01 RCSB HZY "Initial release" 2019-03-27 RCSB ##