data_FWY # _chem_comp.id FWY _chem_comp.name "hydroxy(3-{4-[(isoquinolin-5-yl)sulfonyl]piperazine-1-carbonyl}phenyl)oxoammonium" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H19 N4 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2018-04-23 _chem_comp.pdbx_modified_date 2019-04-26 _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 427.454 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FWY _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 6D4R _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 FWY C10 C1 C 0 1 N N N 12.843 -44.055 3.389 2.730 1.478 -1.297 C10 FWY 1 FWY N12 N1 N 0 1 N N N 13.536 -43.534 4.578 1.484 1.153 -0.897 N12 FWY 2 FWY C13 C2 C 0 1 N N N 12.938 -42.522 5.364 0.312 1.799 -1.503 C13 FWY 3 FWY C17 C3 C 0 1 N N N 14.823 -43.990 5.016 1.275 0.141 0.148 C17 FWY 4 FWY C21 C4 C 0 1 Y N N 16.955 -39.339 5.005 -2.888 -0.189 0.023 C21 FWY 5 FWY C22 C5 C 0 1 Y N N 18.058 -39.580 4.042 -4.254 -0.506 0.000 C22 FWY 6 FWY C24 C6 C 0 1 Y N N 19.792 -40.982 3.024 -6.492 -0.250 0.773 C24 FWY 7 FWY C26 C7 C 0 1 Y N N 19.512 -38.763 2.258 -6.102 -1.783 -0.919 C26 FWY 8 FWY C28 C8 C 0 1 Y N N 17.824 -37.337 3.215 -3.825 -2.114 -1.779 C28 FWY 9 FWY O01 O1 O 0 1 N N N 14.035 -46.245 -2.199 6.080 -2.846 1.065 O01 FWY 10 FWY N02 N2 N 1 1 N N N 13.840 -45.362 -1.168 5.109 -2.366 0.509 N02 FWY 11 FWY O03 O2 O 0 1 N N N 13.524 -44.198 -1.411 4.182 -3.082 0.174 O03 FWY 12 FWY C04 C9 C 0 1 Y N N 13.952 -45.762 0.168 5.059 -1.044 0.265 C04 FWY 13 FWY C05 C10 C 0 1 Y N N 14.539 -46.970 0.583 6.127 -0.214 0.650 C05 FWY 14 FWY C06 C11 C 0 1 Y N N 14.585 -47.248 1.948 6.073 1.140 0.398 C06 FWY 15 FWY C07 C12 C 0 1 Y N N 14.035 -46.319 2.907 4.974 1.691 -0.233 C07 FWY 16 FWY C08 C13 C 0 1 Y N N 13.467 -45.146 2.473 3.902 0.881 -0.623 C08 FWY 17 FWY C09 C14 C 0 1 Y N N 13.426 -44.862 1.091 3.944 -0.488 -0.381 C09 FWY 18 FWY O11 O3 O 0 1 N N N 11.767 -43.597 3.096 2.889 2.258 -2.215 O11 FWY 19 FWY C14 C15 C 0 1 N N N 13.950 -41.552 5.949 -0.535 2.422 -0.387 C14 FWY 20 FWY N15 N3 N 0 1 N N N 15.296 -41.572 5.347 -0.745 1.415 0.663 N15 FWY 21 FWY C16 C16 C 0 1 N N N 15.846 -42.870 5.009 0.430 0.761 1.268 C16 FWY 22 FWY S18 S1 S 0 1 N N N 16.400 -40.562 6.118 -2.275 1.015 1.154 S18 FWY 23 FWY O19 O4 O 0 1 N N N 17.457 -41.345 6.703 -3.071 2.178 0.973 O19 FWY 24 FWY O20 O5 O 0 1 N N N 15.775 -39.964 7.245 -2.135 0.355 2.405 O20 FWY 25 FWY C23 C17 C 0 1 Y N N 18.743 -40.820 3.944 -5.182 0.113 0.857 C23 FWY 26 FWY N25 N4 N 0 1 Y N N 20.161 -39.961 2.201 -6.911 -1.166 -0.090 N25 FWY 27 FWY C27 C18 C 0 1 Y N N 18.451 -38.561 3.186 -4.731 -1.482 -0.913 C27 FWY 28 FWY C29 C19 C 0 1 Y N N 16.749 -37.107 4.146 -2.506 -1.777 -1.734 C29 FWY 29 FWY C30 C20 C 0 1 Y N N 16.339 -38.141 5.029 -2.038 -0.823 -0.833 C30 FWY 30 FWY H1 H1 H 0 1 N N N 12.235 -41.958 4.734 0.638 2.577 -2.193 H1 FWY 31 FWY H2 H2 H 0 1 N N N 12.389 -42.998 6.190 -0.279 1.056 -2.039 H2 FWY 32 FWY H3 H3 H 0 1 N N N 14.733 -44.384 6.039 0.751 -0.717 -0.273 H3 FWY 33 FWY H4 H4 H 0 1 N N N 15.166 -44.790 4.344 2.238 -0.178 0.547 H4 FWY 34 FWY H5 H5 H 0 1 N N N 20.312 -41.927 2.968 -7.210 0.221 1.428 H5 FWY 35 FWY H6 H6 H 0 1 N N N 19.805 -37.962 1.595 -6.491 -2.522 -1.604 H6 FWY 36 FWY H7 H7 H 0 1 N N N 18.136 -36.552 2.543 -4.173 -2.856 -2.483 H7 FWY 37 FWY H8 H8 H 0 1 N N N 14.944 -47.665 -0.138 6.989 -0.638 1.143 H8 FWY 38 FWY H9 H9 H 0 1 N N N 15.036 -48.167 2.292 6.895 1.774 0.697 H9 FWY 39 FWY H10 H10 H 0 1 N N N 14.070 -46.546 3.962 4.941 2.754 -0.425 H10 FWY 40 FWY H11 H11 H 0 1 N N N 12.983 -43.939 0.747 3.121 -1.118 -0.684 H11 FWY 41 FWY H12 H12 H 0 1 N N N 14.058 -41.784 7.019 -0.013 3.283 0.032 H12 FWY 42 FWY H13 H13 H 0 1 N N N 13.546 -40.535 5.833 -1.497 2.739 -0.790 H13 FWY 43 FWY H14 H14 H 0 1 N N N 16.632 -43.114 5.739 0.103 -0.020 1.955 H14 FWY 44 FWY H15 H15 H 0 1 N N N 16.286 -42.809 4.003 1.022 1.501 1.806 H15 FWY 45 FWY H16 H16 H 0 1 N N N 18.456 -41.644 4.581 -4.862 0.861 1.568 H16 FWY 46 FWY H17 H17 H 0 1 N N N 16.254 -36.147 4.173 -1.812 -2.258 -2.407 H17 FWY 47 FWY H18 H18 H 0 1 N N N 15.530 -37.966 5.723 -0.986 -0.582 -0.812 H18 FWY 48 FWY H19 H19 H 0 1 N N N 13.888 -45.803 -3.027 6.070 -3.801 1.219 H19 FWY 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 FWY O01 N02 SING N N 1 FWY O03 N02 DOUB N N 2 FWY N02 C04 SING N N 3 FWY C04 C05 DOUB Y N 4 FWY C04 C09 SING Y N 5 FWY C05 C06 SING Y N 6 FWY C09 C08 DOUB Y N 7 FWY C06 C07 DOUB Y N 8 FWY N25 C26 DOUB Y N 9 FWY N25 C24 SING Y N 10 FWY C26 C27 SING Y N 11 FWY C08 C07 SING Y N 12 FWY C08 C10 SING N N 13 FWY C24 C23 DOUB Y N 14 FWY O11 C10 DOUB N N 15 FWY C27 C28 DOUB Y N 16 FWY C27 C22 SING Y N 17 FWY C28 C29 SING Y N 18 FWY C10 N12 SING N N 19 FWY C23 C22 SING Y N 20 FWY C22 C21 DOUB Y N 21 FWY C29 C30 DOUB Y N 22 FWY N12 C17 SING N N 23 FWY N12 C13 SING N N 24 FWY C21 C30 SING Y N 25 FWY C21 S18 SING N N 26 FWY C16 C17 SING N N 27 FWY C16 N15 SING N N 28 FWY N15 C14 SING N N 29 FWY N15 S18 SING N N 30 FWY C13 C14 SING N N 31 FWY S18 O19 DOUB N N 32 FWY S18 O20 DOUB N N 33 FWY C13 H1 SING N N 34 FWY C13 H2 SING N N 35 FWY C17 H3 SING N N 36 FWY C17 H4 SING N N 37 FWY C24 H5 SING N N 38 FWY C26 H6 SING N N 39 FWY C28 H7 SING N N 40 FWY C05 H8 SING N N 41 FWY C06 H9 SING N N 42 FWY C07 H10 SING N N 43 FWY C09 H11 SING N N 44 FWY C14 H12 SING N N 45 FWY C14 H13 SING N N 46 FWY C16 H14 SING N N 47 FWY C16 H15 SING N N 48 FWY C23 H16 SING N N 49 FWY C29 H17 SING N N 50 FWY C30 H18 SING N N 51 FWY O01 H19 SING N N 52 # # 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 FWY SMILES ACDLabs 12.01 "C(N1CCN(CC1)S(c2cccc3c2ccnc3)(=O)=O)(c4cccc([N+](O)=O)c4)=O" FWY InChI InChI 1.03 "InChI=1S/C20H19N4O5S/c25-20(15-3-1-5-17(13-15)24(26)27)22-9-11-23(12-10-22)30(28,29)19-6-2-4-16-14-21-8-7-18(16)19/h1-8,13-14H,9-12H2,(H,26,27)/q+1" FWY InChIKey InChI 1.03 JQYQEKDPLZLZII-UHFFFAOYSA-N FWY SMILES_CANONICAL CACTVS 3.385 "O[N+](=O)c1cccc(c1)C(=O)N2CCN(CC2)[S](=O)(=O)c3cccc4cnccc34" FWY SMILES CACTVS 3.385 "O[N+](=O)c1cccc(c1)C(=O)N2CCN(CC2)[S](=O)(=O)c3cccc4cnccc34" FWY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)[N+](=O)O)C(=O)N2CCN(CC2)S(=O)(=O)c3cccc4c3ccnc4" FWY SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)[N+](=O)O)C(=O)N2CCN(CC2)S(=O)(=O)c3cccc4c3ccnc4" # # 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 FWY "SYSTEMATIC NAME" ACDLabs 12.01 "hydroxy(3-{4-[(isoquinolin-5-yl)sulfonyl]piperazine-1-carbonyl}phenyl)oxoammonium" FWY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[3-(4-isoquinolin-5-ylsulfonylpiperazin-1-yl)carbonylphenyl]-oxidanyl-oxidanylidene-azanium" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site FWY "Create component" 2018-04-23 RCSB FWY "Initial release" 2019-05-01 RCSB ##