data_9TE
# 
_chem_comp.id                                    9TE 
_chem_comp.name                                  "4-cyclopropyl-7-(3-methoxyphenoxy)-2,3-dihydro-1$l^{6},2,4-benzothiadiazine 1,1-dioxide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H18 N2 O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-07-10 
_chem_comp.pdbx_modified_date                    2017-12-29 
_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                        346.401 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     9TE 
_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        5OEW 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
9TE C1  C1  C 0 1 Y N N 111.465 81.788 75.942 3.899  -0.751 -0.621 C1  9TE 1  
9TE C2  C2  C 0 1 Y N N 112.825 82.150 76.004 2.956  -0.834 0.391  C2  9TE 2  
9TE C3  C3  C 0 1 Y N N 113.789 81.129 76.201 3.180  -0.191 1.601  C3  9TE 3  
9TE C5  C4  C 0 1 Y N N 112.018 79.445 76.271 5.284  0.614  0.789  C5  9TE 4  
9TE C7  C5  C 0 1 N N N 109.159 79.007 76.516 7.168  0.818  -1.138 C7  9TE 5  
9TE C8  C6  C 0 1 Y N N 114.384 83.953 76.149 0.639  -0.858 0.144  C8  9TE 6  
9TE C9  C7  C 0 1 Y N N 114.659 84.535 77.396 -0.566 -1.541 0.077  C9  9TE 7  
9TE C10 C8  C 0 1 Y N N 115.954 85.002 77.689 -1.756 -0.844 0.033  C10 9TE 8  
9TE C12 C9  C 0 1 Y N N 116.711 84.318 75.495 -0.552 1.223  0.124  C12 9TE 9  
9TE C13 C10 C 0 1 Y N N 115.416 83.847 75.199 0.637  0.530  0.160  C13 9TE 10 
9TE C14 C11 C 0 1 N N N 118.649 86.201 78.189 -4.105 0.738  -0.582 C14 9TE 11 
9TE C15 C12 C 0 1 N N N 119.329 85.370 75.925 -2.672 2.669  -0.404 C15 9TE 12 
9TE C16 C13 C 0 1 N N N 120.791 85.103 76.208 -3.854 3.639  -0.457 C16 9TE 13 
9TE C17 C14 C 0 1 N N N 119.965 84.069 75.482 -2.774 3.807  0.614  C17 9TE 14 
9TE C4  C15 C 0 1 Y N N 113.382 79.788 76.332 4.342  0.530  1.796  C4  9TE 15 
9TE C6  C16 C 0 1 Y N N 111.041 80.451 76.074 5.065  -0.027 -0.423 C6  9TE 16 
9TE O1  O1  O 0 1 N N N 113.126 83.492 75.861 1.813  -1.542 0.199  O1  9TE 17 
9TE O2  O2  O 0 1 N N N 109.683 80.225 75.996 5.992  0.055  -1.413 O2  9TE 18 
9TE C11 C17 C 0 1 Y N N 117.023 84.912 76.749 -1.773 0.542  0.069  C11 9TE 19 
9TE S1  S1  S 0 1 N N N 116.214 85.727 79.299 -3.280 -1.734 -0.086 S1  9TE 20 
9TE N1  N1  N 0 1 N N N 117.903 85.664 79.310 -4.449 -0.549 0.059  N1  9TE 21 
9TE N2  N2  N 0 1 N N N 118.353 85.371 77.014 -2.935 1.305  0.075  N2  9TE 22 
9TE O3  O3  O 0 1 N N N 115.836 87.151 79.271 -3.363 -2.236 -1.413 O3  9TE 23 
9TE O4  O4  O 0 1 N N N 115.718 84.842 80.363 -3.374 -2.552 1.072  O4  9TE 24 
9TE H1  H1  H 0 1 N N N 110.725 82.559 75.789 3.729  -1.254 -1.562 H1  9TE 25 
9TE H2  H2  H 0 1 N N N 114.838 81.381 76.251 2.445  -0.254 2.390  H2  9TE 26 
9TE H3  H3  H 0 1 N N N 111.716 78.413 76.375 6.192  1.178  0.944  H3  9TE 27 
9TE H4  H4  H 0 1 N N N 108.068 78.987 76.375 7.823  0.802  -2.010 H4  9TE 28 
9TE H5  H5  H 0 1 N N N 109.613 78.157 75.986 6.890  1.847  -0.912 H5  9TE 29 
9TE H6  H6  H 0 1 N N N 109.391 78.937 77.589 7.690  0.387  -0.284 H6  9TE 30 
9TE H7  H7  H 0 1 N N N 113.875 84.625 78.133 -0.574 -2.621 0.059  H7  9TE 31 
9TE H8  H8  H 0 1 N N N 117.487 84.225 74.750 -0.542 2.303  0.139  H8  9TE 32 
9TE H9  H9  H 0 1 N N N 115.215 83.402 74.236 1.572  1.068  0.200  H9  9TE 33 
9TE H10 H10 H 0 1 N N N 119.727 86.170 78.407 -3.885 0.572  -1.636 H10 9TE 34 
9TE H11 H11 H 0 1 N N N 118.343 87.241 78.000 -4.944 1.427  -0.489 H11 9TE 35 
9TE H12 H12 H 0 1 N N N 119.140 86.090 75.115 -1.913 2.756  -1.182 H12 9TE 36 
9TE H13 H13 H 0 1 N N N 121.126 84.914 77.239 -3.873 4.364  -1.271 H13 9TE 37 
9TE H14 H14 H 0 1 N N N 121.567 85.665 75.668 -4.827 3.265  -0.138 H14 9TE 38 
9TE H15 H15 H 0 1 N N N 119.698 83.127 75.984 -3.037 3.544  1.638  H15 9TE 39 
9TE H16 H16 H 0 1 N N N 120.139 83.878 74.413 -2.084 4.643  0.505  H16 9TE 40 
9TE H17 H17 H 0 1 N N N 114.122 79.016 76.481 4.515  1.029  2.739  H17 9TE 41 
9TE H18 H18 H 0 1 N N N 118.157 84.700 79.392 -5.287 -0.694 0.526  H18 9TE 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 
9TE C13 C12 DOUB Y N 1  
9TE C13 C8  SING Y N 2  
9TE C17 C15 SING N N 3  
9TE C17 C16 SING N N 4  
9TE C12 C11 SING Y N 5  
9TE O1  C2  SING N N 6  
9TE O1  C8  SING N N 7  
9TE C15 C16 SING N N 8  
9TE C15 N2  SING N N 9  
9TE C1  C2  DOUB Y N 10 
9TE C1  C6  SING Y N 11 
9TE O2  C6  SING N N 12 
9TE O2  C7  SING N N 13 
9TE C2  C3  SING Y N 14 
9TE C6  C5  DOUB Y N 15 
9TE C8  C9  DOUB Y N 16 
9TE C3  C4  DOUB Y N 17 
9TE C5  C4  SING Y N 18 
9TE C11 N2  SING N N 19 
9TE C11 C10 DOUB Y N 20 
9TE N2  C14 SING N N 21 
9TE C9  C10 SING Y N 22 
9TE C10 S1  SING N N 23 
9TE C14 N1  SING N N 24 
9TE O3  S1  DOUB N N 25 
9TE S1  N1  SING N N 26 
9TE S1  O4  DOUB N N 27 
9TE C1  H1  SING N N 28 
9TE C3  H2  SING N N 29 
9TE C5  H3  SING N N 30 
9TE C7  H4  SING N N 31 
9TE C7  H5  SING N N 32 
9TE C7  H6  SING N N 33 
9TE C9  H7  SING N N 34 
9TE C12 H8  SING N N 35 
9TE C13 H9  SING N N 36 
9TE C14 H10 SING N N 37 
9TE C14 H11 SING N N 38 
9TE C15 H12 SING N N 39 
9TE C16 H13 SING N N 40 
9TE C16 H14 SING N N 41 
9TE C17 H15 SING N N 42 
9TE C17 H16 SING N N 43 
9TE C4  H17 SING N N 44 
9TE N1  H18 SING N N 45 
# 
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 
9TE InChI            InChI                1.03  "InChI=1S/C17H18N2O4S/c1-22-13-3-2-4-14(9-13)23-15-7-8-16-17(10-15)24(20,21)18-11-19(16)12-5-6-12/h2-4,7-10,12,18H,5-6,11H2,1H3" 
9TE InChIKey         InChI                1.03  CTMHATKTIDUKBM-UHFFFAOYSA-N                                                                                                      
9TE SMILES_CANONICAL CACTVS               3.385 "COc1cccc(Oc2ccc3N(CN[S](=O)(=O)c3c2)C4CC4)c1"                                                                                   
9TE SMILES           CACTVS               3.385 "COc1cccc(Oc2ccc3N(CN[S](=O)(=O)c3c2)C4CC4)c1"                                                                                   
9TE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COc1cccc(c1)Oc2ccc3c(c2)S(=O)(=O)NCN3C4CC4"                                                                                     
9TE SMILES           "OpenEye OEToolkits" 2.0.6 "COc1cccc(c1)Oc2ccc3c(c2)S(=O)(=O)NCN3C4CC4"                                                                                     
# 
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 
9TE "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-cyclopropyl-7-(3-methoxyphenoxy)-2,3-dihydro-1$l^{6},2,4-benzothiadiazine 1,1-dioxide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
9TE "Create component" 2017-07-10 EBI  
9TE "Initial release"  2018-01-03 RCSB 
# 
