data_AL7 # _chem_comp.id AL7 _chem_comp.name "(S)-3,4-DIHYDRO-2-(3-METHOXYPHENYL)-4-METHYLAMINO-2H-THIENO[3,2-E]-1,2-THIAZINE-6-SULFONAMIDE-1,1-DIOXIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H17 N3 O5 S3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms AL7099A _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2020-06-17 _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 403.497 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AL7 _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 1BNV _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 AL7 C3 C3 C 0 1 Y N N -5.457 1.879 15.876 -0.266 0.246 -3.402 C3 AL7 1 AL7 C9 C9 C 0 1 N N N -4.142 4.635 12.254 1.541 -1.069 0.937 C9 AL7 2 AL7 C10 C10 C 0 1 N N S -3.484 3.472 13.012 1.842 -0.197 -0.270 C10 AL7 3 AL7 C16 C16 C 0 1 N N N -1.547 3.046 12.446 4.198 -0.261 -0.272 C16 AL7 4 AL7 C19 C19 C 0 1 Y N N -2.617 8.721 11.878 1.675 1.067 4.682 C19 AL7 5 AL7 C20 C20 C 0 1 Y N N -1.896 9.192 12.963 0.604 0.936 5.545 C20 AL7 6 AL7 C21 C21 C 0 1 Y N N -1.914 8.483 14.161 -0.554 0.299 5.124 C21 AL7 7 AL7 C22 C22 C 0 1 Y N N -2.646 7.292 14.281 -0.640 -0.200 3.834 C22 AL7 8 AL7 C24 C24 C 0 1 N N N -0.603 10.141 15.242 -1.219 0.783 7.206 C24 AL7 9 AL7 N21 N21 N 0 1 N N N -5.608 -0.756 16.435 -0.262 -0.862 -5.924 N21 AL7 10 AL7 S1 S1 S 0 1 N N N -5.932 0.597 16.939 -0.345 0.587 -5.129 S1 AL7 11 AL7 O1A O1A O 0 1 N N N -5.314 0.852 18.188 -1.655 1.083 -5.365 O1A AL7 12 AL7 O2A O2A O 0 1 N N N -7.314 0.773 16.914 0.861 1.269 -5.443 O2A AL7 13 AL7 S2 S2 S 0 1 Y N N -6.148 3.441 16.036 -1.599 -0.073 -2.255 S2 AL7 14 AL7 C6 C6 C 0 1 Y N N -5.215 3.957 14.720 -0.609 -0.302 -0.812 C6 AL7 15 AL7 C5 C5 C 0 1 Y N N -4.377 2.990 14.153 0.670 -0.120 -1.237 C5 AL7 16 AL7 C4 C4 C 0 1 Y N N -4.544 1.808 14.839 0.819 0.159 -2.599 C4 AL7 17 AL7 N8 N8 N 0 1 N N N -4.191 5.736 13.214 0.358 -0.582 1.672 N8 AL7 18 AL7 S7 S7 S 0 1 N N N -5.345 5.564 14.155 -1.089 -0.683 0.831 S7 AL7 19 AL7 O3B O3B O 0 1 N N N -6.628 5.742 13.410 -1.461 -2.055 0.834 O3B AL7 20 AL7 O4B O4B O 0 1 N N N -5.266 6.431 15.364 -1.892 0.399 1.281 O4B AL7 21 AL7 N15 N15 N 0 1 N N N -2.162 3.854 13.498 3.005 -0.749 -0.977 N15 AL7 22 AL7 C17 C17 C 0 1 Y N N -3.391 6.819 13.181 0.438 -0.073 2.970 C17 AL7 23 AL7 C18 C18 C 0 1 Y N N -3.359 7.548 11.985 1.596 0.564 3.397 C18 AL7 24 AL7 O23 O23 O 0 1 N N N -1.311 8.895 15.238 -1.607 0.172 5.974 O23 AL7 25 AL7 H91 1H9 H 0 1 N N N -3.633 4.894 11.296 1.357 -2.091 0.603 H91 AL7 26 AL7 H92 2H9 H 0 1 N N N -5.132 4.380 11.808 2.403 -1.063 1.605 H92 AL7 27 AL7 H10 H10 H 0 1 N N N -3.354 2.621 12.302 2.083 0.808 0.072 H10 AL7 28 AL7 H161 1H16 H 0 0 N N N -0.537 3.337 12.817 5.089 -0.706 -0.715 H161 AL7 29 AL7 H162 2H16 H 0 0 N N N -1.813 1.968 12.340 4.252 0.823 -0.358 H162 AL7 30 AL7 H163 3H16 H 0 0 N N N -1.820 3.216 11.378 4.138 -0.539 0.779 H163 AL7 31 AL7 H19 H19 H 0 1 N N N -2.600 9.280 10.927 2.576 1.563 5.012 H19 AL7 32 AL7 H20 H20 H 0 1 N N N -1.312 10.123 12.873 0.669 1.329 6.549 H20 AL7 33 AL7 H22 H22 H 0 1 N N N -2.635 6.732 15.231 -1.541 -0.695 3.505 H22 AL7 34 AL7 H241 1H24 H 0 0 N N N -0.086 10.494 16.164 -2.036 0.704 7.924 H241 AL7 35 AL7 H242 2H24 H 0 0 N N N 0.139 10.124 14.410 -0.339 0.277 7.602 H242 AL7 36 AL7 H243 3H24 H 0 0 N N N -1.301 10.941 14.904 -0.987 1.834 7.033 H243 AL7 37 AL7 HNL1 1HNL H 0 0 N N N -5.887 -1.511 17.061 -0.291 -0.887 -6.893 HNL1 AL7 38 AL7 HNL2 2HNL H 0 0 N N N -4.615 -0.826 16.211 -0.185 -1.688 -5.420 HNL2 AL7 39 AL7 H4 H4 H 0 1 N N N -3.995 0.886 14.580 1.806 0.305 -3.013 H4 AL7 40 AL7 HNF HNF H 0 1 N N N -1.911 3.698 14.474 3.016 -0.326 -1.893 HNF AL7 41 AL7 H18 H18 H 0 1 N N N -3.929 7.191 11.110 2.435 0.668 2.725 H18 AL7 42 # # 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 AL7 C3 S1 SING N N 1 AL7 C3 S2 SING Y N 2 AL7 C3 C4 DOUB Y N 3 AL7 C9 C10 SING N N 4 AL7 C9 N8 SING N N 5 AL7 C9 H91 SING N N 6 AL7 C9 H92 SING N N 7 AL7 C10 C5 SING N N 8 AL7 C10 N15 SING N N 9 AL7 C10 H10 SING N N 10 AL7 C16 N15 SING N N 11 AL7 C16 H161 SING N N 12 AL7 C16 H162 SING N N 13 AL7 C16 H163 SING N N 14 AL7 C19 C20 DOUB Y N 15 AL7 C19 C18 SING Y N 16 AL7 C19 H19 SING N N 17 AL7 C20 C21 SING Y N 18 AL7 C20 H20 SING N N 19 AL7 C21 C22 DOUB Y N 20 AL7 C21 O23 SING N N 21 AL7 C22 C17 SING Y N 22 AL7 C22 H22 SING N N 23 AL7 C24 O23 SING N N 24 AL7 C24 H241 SING N N 25 AL7 C24 H242 SING N N 26 AL7 C24 H243 SING N N 27 AL7 N21 S1 SING N N 28 AL7 N21 HNL1 SING N N 29 AL7 N21 HNL2 SING N N 30 AL7 S1 O1A DOUB N N 31 AL7 S1 O2A DOUB N N 32 AL7 S2 C6 SING Y N 33 AL7 C6 C5 DOUB Y N 34 AL7 C6 S7 SING N N 35 AL7 C5 C4 SING Y N 36 AL7 C4 H4 SING N N 37 AL7 N8 S7 SING N N 38 AL7 N8 C17 SING N N 39 AL7 S7 O3B DOUB N N 40 AL7 S7 O4B DOUB N N 41 AL7 N15 HNF SING N N 42 AL7 C17 C18 DOUB Y N 43 AL7 C18 H18 SING N N 44 # # 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 AL7 SMILES ACDLabs 10.04 "O=S(=O)(c1sc3c(c1)C(NC)CN(c2cccc(OC)c2)S3(=O)=O)N" AL7 SMILES_CANONICAL CACTVS 3.341 "CN[C@@H]1CN(c2cccc(OC)c2)[S](=O)(=O)c3sc(cc13)[S](N)(=O)=O" AL7 SMILES CACTVS 3.341 "CN[CH]1CN(c2cccc(OC)c2)[S](=O)(=O)c3sc(cc13)[S](N)(=O)=O" AL7 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CN[C@@H]1CN(S(=O)(=O)c2c1cc(s2)S(=O)(=O)N)c3cccc(c3)OC" AL7 SMILES "OpenEye OEToolkits" 1.5.0 "CNC1CN(S(=O)(=O)c2c1cc(s2)S(=O)(=O)N)c3cccc(c3)OC" AL7 InChI InChI 1.03 "InChI=1S/C14H17N3O5S3/c1-16-12-8-17(9-4-3-5-10(6-9)22-2)25(20,21)14-11(12)7-13(23-14)24(15,18)19/h3-7,12,16H,8H2,1-2H3,(H2,15,18,19)/t12-/m1/s1" AL7 InChIKey InChI 1.03 RMOXCYSVWCHXII-GFCCVEGCSA-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 AL7 "SYSTEMATIC NAME" ACDLabs 10.04 "(4S)-2-(3-methoxyphenyl)-4-(methylamino)-3,4-dihydro-2H-thieno[3,2-e][1,2]thiazine-6-sulfonamide 1,1-dioxide" AL7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(4S)-2-(3-methoxyphenyl)-4-methylamino-1,1-dioxo-3,4-dihydrothieno[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 AL7 "Create component" 1999-07-08 RCSB AL7 "Modify descriptor" 2011-06-04 RCSB AL7 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id AL7 _pdbx_chem_comp_synonyms.name AL7099A _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##