data_INQ # _chem_comp.id INQ _chem_comp.name "6-[N-(3-HYDROXY-PHENYL)-3-(MORPHOLIN-4-YLMETHYL)-2H-THIENO[3,2-E]-1,2-THIAZINE-1,1,-DIOXIDE]-SULFONAMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H19 N3 O6 S3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "AL-6619; [2H-THIENO[3,2-E]-1,2-THIAZINE-6-SULFONAMIDE; 2-(3-HYDROXYPHENYL)-3-(4-MORPHOLINYL)-; 1,1-DIOXIDE]" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2001-03-21 _chem_comp.pdbx_modified_date 2020-05-27 _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 457.544 _chem_comp.one_letter_code ? _chem_comp.three_letter_code INQ _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1I91 _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 INQ S01 S01 S 0 1 N N N -6.153 0.287 16.876 -0.884 -0.370 5.534 S01 INQ 1 INQ O02 O02 O 0 1 N N N -7.528 0.336 17.062 -2.044 0.431 5.708 O02 INQ 2 INQ N03 N03 N 0 1 N N N -5.796 -0.958 16.164 -1.417 -1.938 5.537 N03 INQ 3 INQ C04 C04 C 0 1 Y N N -5.708 1.605 16.051 -0.297 -0.016 3.911 C04 INQ 4 INQ C05 C05 C 0 1 Y N N -4.421 1.746 15.399 -0.980 0.475 2.850 C05 INQ 5 INQ C06 C06 C 0 1 Y N N -4.317 2.999 14.728 -0.323 0.689 1.633 C06 INQ 6 INQ C07 C07 C 0 1 Y N N -5.549 3.779 14.902 1.019 0.361 1.621 C07 INQ 7 INQ S08 S08 S 0 1 Y N N -6.475 2.909 15.766 1.350 -0.224 3.244 S08 INQ 8 INQ C09 C09 C 0 1 N N N -3.234 3.567 13.931 -0.929 1.219 0.378 C09 INQ 9 INQ C10 C10 C 0 1 N N N -3.246 4.949 13.195 -0.313 1.176 -0.790 C10 INQ 10 INQ N11 N11 N 0 1 N N N -4.566 5.719 13.399 0.928 0.604 -1.045 N11 INQ 11 INQ S12 S12 S 0 1 N N N -5.682 5.179 14.285 2.038 0.555 0.208 S12 INQ 12 INQ O13 O13 O 0 1 N N N -5.720 6.147 15.310 2.604 1.855 0.296 O13 INQ 13 INQ O14 O14 O 0 1 N N N -6.928 5.289 13.626 2.757 -0.661 0.062 O14 INQ 14 INQ C15 C15 C 0 1 N N N -2.168 5.583 12.310 -1.025 1.807 -1.958 C15 INQ 15 INQ C16 C16 C 0 1 N N N -1.374 8.122 12.399 -2.183 1.430 -3.976 C16 INQ 16 INQ C17 C17 C 0 1 N N N -1.576 9.500 13.122 -2.767 0.379 -4.921 C17 INQ 17 INQ O18 O18 O 0 1 N N N -1.308 9.387 14.668 -3.677 -0.457 -4.207 O18 INQ 18 INQ C19 C19 C 0 1 N N N -2.066 8.232 15.339 -2.923 -1.140 -3.206 C19 INQ 19 INQ C20 C20 C 0 1 N N N -1.974 6.903 14.596 -2.343 -0.128 -2.216 C20 INQ 20 INQ N21 N21 N 0 1 N N N -2.301 7.040 13.030 -1.412 0.765 -2.918 N21 INQ 21 INQ C22 C22 C 0 1 Y N N -5.715 7.182 11.687 0.905 -1.221 -2.622 C22 INQ 22 INQ C23 C23 C 0 1 Y N N -5.120 5.927 12.043 1.240 0.088 -2.305 C23 INQ 23 INQ C24 C24 C 0 1 Y N N -5.093 4.851 11.033 1.891 0.882 -3.241 C24 INQ 24 INQ C25 C25 C 0 1 Y N N -5.650 5.003 9.661 2.199 0.371 -4.487 C25 INQ 25 INQ C26 C26 C 0 1 Y N N -6.229 6.358 9.447 1.860 -0.929 -4.806 C26 INQ 26 INQ C27 C27 C 0 1 Y N N -6.293 7.486 10.408 1.210 -1.727 -3.875 C27 INQ 27 INQ O28 O28 O 0 1 N N N -6.886 8.878 10.106 0.878 -3.007 -4.191 O28 INQ 28 INQ O29 O29 O 0 1 N N N -5.509 0.298 18.119 0.262 -0.350 6.372 O29 INQ 29 INQ H031 1H03 H 0 0 N N N -4.785 -0.994 16.027 -1.781 -2.325 6.349 H031 INQ 30 INQ H032 2H03 H 0 0 N N N -6.307 -1.061 15.287 -1.367 -2.469 4.727 H032 INQ 31 INQ H051 1H05 H 0 0 N N N -3.617 0.990 15.411 -2.029 0.710 2.945 H051 INQ 32 INQ H091 1H09 H 0 0 N N N -2.349 2.909 13.881 -1.916 1.656 0.426 H091 INQ 33 INQ H151 1H15 H 0 0 N N N -1.163 5.100 12.263 -1.916 2.325 -1.604 H151 INQ 34 INQ H152 2H15 H 0 0 N N N -2.283 5.522 11.202 -0.360 2.521 -2.446 H152 INQ 35 INQ H161 1H16 H 0 0 N N N -1.521 8.204 11.296 -2.993 2.006 -3.528 H161 INQ 36 INQ H162 2H16 H 0 0 N N N -0.305 7.805 12.398 -1.529 2.099 -4.536 H162 INQ 37 INQ H171 1H17 H 0 0 N N N -0.952 10.299 12.657 -3.295 0.877 -5.735 H171 INQ 38 INQ H172 2H17 H 0 0 N N N -2.585 9.925 12.913 -1.960 -0.227 -5.331 H172 INQ 39 INQ H191 1H19 H 0 0 N N N -1.733 8.110 16.396 -3.574 -1.835 -2.674 H191 INQ 40 INQ H192 2H19 H 0 0 N N N -3.132 8.511 15.505 -2.111 -1.693 -3.677 H192 INQ 41 INQ H201 1H20 H 0 0 N N N -0.979 6.424 14.755 -1.813 -0.657 -1.425 H201 INQ 42 INQ H202 2H20 H 0 0 N N N -2.624 6.133 15.073 -3.152 0.458 -1.781 H202 INQ 43 INQ H221 1H22 H 0 0 N N N -5.729 7.973 12.455 0.399 -1.841 -1.896 H221 INQ 44 INQ H241 1H24 H 0 0 N N N -4.635 3.888 11.316 2.156 1.900 -2.995 H241 INQ 45 INQ H251 1H25 H 0 0 N N N -5.635 4.208 8.896 2.705 0.990 -5.213 H251 INQ 46 INQ H261 1H26 H 0 0 N N N -6.665 6.550 8.452 2.102 -1.326 -5.781 H261 INQ 47 INQ H281 1H28 H 0 0 N N N -7.268 9.079 9.259 1.627 -3.562 -3.934 H281 INQ 48 # 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 INQ S01 O02 DOUB N N 1 INQ S01 N03 SING N N 2 INQ S01 C04 SING N N 3 INQ S01 O29 DOUB N N 4 INQ N03 H031 SING N N 5 INQ N03 H032 SING N N 6 INQ C04 C05 DOUB Y N 7 INQ C04 S08 SING Y N 8 INQ C05 C06 SING Y N 9 INQ C05 H051 SING N N 10 INQ C06 C07 DOUB Y N 11 INQ C06 C09 SING N N 12 INQ C07 S08 SING Y N 13 INQ C07 S12 SING N N 14 INQ C09 C10 DOUB N N 15 INQ C09 H091 SING N N 16 INQ C10 N11 SING N N 17 INQ C10 C15 SING N N 18 INQ N11 S12 SING N N 19 INQ N11 C23 SING N N 20 INQ S12 O13 DOUB N N 21 INQ S12 O14 DOUB N N 22 INQ C15 N21 SING N N 23 INQ C15 H151 SING N N 24 INQ C15 H152 SING N N 25 INQ C16 C17 SING N N 26 INQ C16 N21 SING N N 27 INQ C16 H161 SING N N 28 INQ C16 H162 SING N N 29 INQ C17 O18 SING N N 30 INQ C17 H171 SING N N 31 INQ C17 H172 SING N N 32 INQ O18 C19 SING N N 33 INQ C19 C20 SING N N 34 INQ C19 H191 SING N N 35 INQ C19 H192 SING N N 36 INQ C20 N21 SING N N 37 INQ C20 H201 SING N N 38 INQ C20 H202 SING N N 39 INQ C22 C23 DOUB Y N 40 INQ C22 C27 SING Y N 41 INQ C22 H221 SING N N 42 INQ C23 C24 SING Y N 43 INQ C24 C25 DOUB Y N 44 INQ C24 H241 SING N N 45 INQ C25 C26 SING Y N 46 INQ C25 H251 SING N N 47 INQ C26 C27 DOUB Y N 48 INQ C26 H261 SING N N 49 INQ C27 O28 SING N N 50 INQ O28 H281 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 INQ SMILES ACDLabs 10.04 "O=S(=O)(c1sc3c(c1)C=C(N(c2cccc(O)c2)S3(=O)=O)CN4CCOCC4)N" INQ SMILES_CANONICAL CACTVS 3.341 "N[S](=O)(=O)c1sc2c(C=C(CN3CCOCC3)N(c4cccc(O)c4)[S]2(=O)=O)c1" INQ SMILES CACTVS 3.341 "N[S](=O)(=O)c1sc2c(C=C(CN3CCOCC3)N(c4cccc(O)c4)[S]2(=O)=O)c1" INQ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(cc(c1)O)N2C(=Cc3cc(sc3S2(=O)=O)S(=O)(=O)N)CN4CCOCC4" INQ SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(cc(c1)O)N2C(=Cc3cc(sc3S2(=O)=O)S(=O)(=O)N)CN4CCOCC4" INQ InChI InChI 1.03 "InChI=1S/C17H19N3O6S3/c18-28(22,23)16-9-12-8-14(11-19-4-6-26-7-5-19)20(29(24,25)17(12)27-16)13-2-1-3-15(21)10-13/h1-3,8-10,21H,4-7,11H2,(H2,18,22,23)" INQ InChIKey InChI 1.03 PZLYYZPXSSNGJS-UHFFFAOYSA-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 INQ "SYSTEMATIC NAME" ACDLabs 10.04 "2-(3-hydroxyphenyl)-3-(morpholin-4-ylmethyl)-2H-thieno[3,2-e][1,2]thiazine-6-sulfonamide 1,1-dioxide" INQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-(3-hydroxyphenyl)-3-(morpholin-4-ylmethyl)-1,1-dioxo-thieno[4,5-e][1,2]thiazine-6-sulfonamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site INQ "Create component" 2001-03-21 RCSB INQ "Modify descriptor" 2011-06-04 RCSB INQ "Modify synonyms" 2020-05-27 PDBE # loop_ _pdbx_chem_comp_synonyms.ordinal _pdbx_chem_comp_synonyms.comp_id _pdbx_chem_comp_synonyms.name _pdbx_chem_comp_synonyms.provenance _pdbx_chem_comp_synonyms.type 1 INQ AL-6619 ? ? 2 INQ "[2H-THIENO[3,2-E]-1,2-THIAZINE-6-SULFONAMIDE" ? ? 3 INQ "2-(3-HYDROXYPHENYL)-3-(4-MORPHOLINYL)-" ? ? 4 INQ "1,1-DIOXIDE]" ? ? #