data_9JS
# 
_chem_comp.id                                    9JS 
_chem_comp.name                                  "4-({5-[(3-hydroxy-4-methylphenyl)amino]-4-oxo-4H-1,2,6-thiadiazin-3-yl}amino)benzamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H15 N5 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-05-16 
_chem_comp.pdbx_modified_date                    2017-05-19 
_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                        369.398 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     9JS 
_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        5VT1 
_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 
9JS C4  C1  C 0 1 Y N N 23.663 56.826 27.751 4.197  0.513  0.454  C4  9JS 1  
9JS C14 C2  C 0 1 Y N N 31.353 49.446 31.411 -5.710 0.314  0.054  C14 9JS 2  
9JS C5  C3  C 0 1 Y N N 22.613 57.241 26.945 5.424  1.145  0.334  C5  9JS 3  
9JS C6  C4  C 0 1 Y N N 21.964 56.348 26.091 6.521  0.445  -0.148 C6  9JS 4  
9JS C11 C5  C 0 1 Y N N 29.351 51.360 30.992 -3.228 -0.906 0.218  C11 9JS 5  
9JS C7  C6  C 0 1 N N N 20.823 56.809 25.228 7.855  1.133  -0.278 C7  9JS 6  
9JS C8  C7  C 0 1 N N N 25.922 54.025 28.625 1.657  -0.759 -0.006 C8  9JS 7  
9JS C9  C8  C 0 1 N N N 27.589 52.640 29.762 -0.827 -0.786 0.036  C9  9JS 8  
9JS C10 C9  C 0 1 N N N 26.713 53.741 29.765 0.425  -1.395 0.227  C10 9JS 9  
9JS C12 C10 C 0 1 Y N N 30.205 50.976 29.944 -4.331 -1.632 -0.223 C12 9JS 10 
9JS C13 C11 C 0 1 Y N N 31.182 50.022 30.156 -5.565 -1.029 -0.306 C13 9JS 11 
9JS N1  N1  N 0 1 N N N 25.122 55.132 28.612 2.835  -1.465 0.219  N1  9JS 12 
9JS N2  N2  N 0 1 N N N 25.921 53.270 27.524 1.729  0.484  -0.436 N2  9JS 13 
9JS C3  C12 C 0 1 Y N N 24.056 55.496 27.742 4.069  -0.823 0.095  C3  9JS 14 
9JS N3  N3  N 0 1 N N N 27.543 51.678 28.852 -0.941 0.452  -0.396 N3  9JS 15 
9JS C1  C13 C 0 1 Y N N 22.371 55.016 26.098 6.391  -0.883 -0.509 C1  9JS 16 
9JS C2  C14 C 0 1 Y N N 23.403 54.591 26.915 5.171  -1.519 -0.387 C2  9JS 17 
9JS O1  O1  O 0 1 N N N 22.226 58.543 27.000 5.553  2.451  0.689  O1  9JS 18 
9JS S1  S1  S 0 1 N N N 26.852 51.904 27.425 0.381  1.247  -0.684 S1  9JS 19 
9JS O2  O2  O 0 1 N N N 26.576 54.413 30.812 0.445  -2.553 0.621  O2  9JS 20 
9JS N4  N4  N 0 1 N N N 28.366 52.379 30.827 -1.981 -1.519 0.300  N4  9JS 21 
9JS C15 C15 C 0 1 Y N N 30.537 49.862 32.457 -4.600 1.042  0.491  C15 9JS 22 
9JS C16 C16 C 0 1 Y N N 29.535 50.790 32.254 -3.368 0.433  0.572  C16 9JS 23 
9JS C17 C17 C 0 1 N N N 32.423 48.433 31.670 -7.032 0.964  -0.034 C17 9JS 24 
9JS O3  O3  O 0 1 N N N 32.487 47.891 32.781 -7.156 2.133  0.274  O3  9JS 25 
9JS N5  N5  N 0 1 N N N 33.296 48.166 30.708 -8.102 0.261  -0.456 N5  9JS 26 
9JS H3  H1  H 0 1 N N N 24.173 57.537 28.384 3.342  1.056  0.829  H3  9JS 27 
9JS H5  H2  H 0 1 N N N 19.878 56.703 25.781 7.938  1.583  -1.267 H5  9JS 28 
9JS H6  H3  H 0 1 N N N 20.972 57.864 24.956 7.939  1.910  0.482  H6  9JS 29 
9JS H7  H4  H 0 1 N N N 20.784 56.197 24.315 8.655  0.405  -0.142 H7  9JS 30 
9JS H10 H6  H 0 1 N N N 30.097 51.428 28.969 -4.218 -2.670 -0.501 H10 9JS 31 
9JS H11 H7  H 0 1 N N N 31.820 49.720 29.338 -6.420 -1.593 -0.648 H11 9JS 32 
9JS H8  H8  H 0 1 N N N 25.318 55.797 29.333 2.799  -2.404 0.461  H8  9JS 33 
9JS H1  H10 H 0 1 N N N 21.873 54.304 25.456 7.247  -1.425 -0.884 H1  9JS 34 
9JS H2  H11 H 0 1 N N N 23.702 53.553 26.910 5.073  -2.556 -0.670 H2  9JS 35 
9JS H4  H12 H 0 1 N N N 22.767 59.009 27.627 5.797  2.585  1.615  H4  9JS 36 
9JS H9  H13 H 0 1 N N N 28.236 52.983 31.613 -1.916 -2.456 0.542  H9  9JS 37 
9JS H12 H14 H 0 1 N N N 30.689 49.452 33.445 -4.708 2.081  0.765  H12 9JS 38 
9JS H13 H15 H 0 1 N N N 28.892 51.076 33.073 -2.511 0.994  0.913  H13 9JS 39 
9JS H14 H16 H 0 1 N N N 34.033 47.510 30.870 -8.003 -0.672 -0.702 H14 9JS 40 
9JS H15 H17 H 0 1 N N N 33.217 48.621 29.821 -8.971 0.688  -0.514 H15 9JS 41 
# 
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 
9JS C7  C6  SING N N 1  
9JS C6  C1  DOUB Y N 2  
9JS C6  C5  SING Y N 3  
9JS C1  C2  SING Y N 4  
9JS C2  C3  DOUB Y N 5  
9JS C5  O1  SING N N 6  
9JS C5  C4  DOUB Y N 7  
9JS S1  N2  SING N N 8  
9JS S1  N3  SING N N 9  
9JS N2  C8  DOUB N N 10 
9JS C3  C4  SING Y N 11 
9JS C3  N1  SING N N 12 
9JS N1  C8  SING N N 13 
9JS C8  C10 SING N N 14 
9JS N3  C9  DOUB N N 15 
9JS C9  C10 SING N N 16 
9JS C9  N4  SING N N 17 
9JS C10 O2  DOUB N N 18 
9JS C12 C13 DOUB Y N 19 
9JS C12 C11 SING Y N 20 
9JS C13 C14 SING Y N 21 
9JS N5  C17 SING N N 22 
9JS N4  C11 SING N N 23 
9JS C11 C16 DOUB Y N 24 
9JS C14 C17 SING N N 25 
9JS C14 C15 DOUB Y N 26 
9JS C17 O3  DOUB N N 27 
9JS C16 C15 SING Y N 28 
9JS C4  H3  SING N N 29 
9JS C7  H5  SING N N 30 
9JS C7  H6  SING N N 31 
9JS C7  H7  SING N N 32 
9JS C12 H10 SING N N 33 
9JS C13 H11 SING N N 34 
9JS N1  H8  SING N N 35 
9JS C1  H1  SING N N 36 
9JS C2  H2  SING N N 37 
9JS O1  H4  SING N N 38 
9JS N4  H9  SING N N 39 
9JS C15 H12 SING N N 40 
9JS C16 H13 SING N N 41 
9JS N5  H14 SING N N 42 
9JS N5  H15 SING N N 43 
# 
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 
9JS SMILES           ACDLabs              12.01 "c1c(O)c(ccc1NC=3C(C(Nc2ccc(C(=O)N)cc2)=NSN=3)=O)C"                                                                                            
9JS InChI            InChI                1.03  "InChI=1S/C17H15N5O3S/c1-9-2-5-12(8-13(9)23)20-17-14(24)16(21-26-22-17)19-11-6-3-10(4-7-11)15(18)25/h2-8,23H,1H3,(H2,18,25)(H,19,21)(H,20,22)" 
9JS InChIKey         InChI                1.03  DHBUOVPLOHMOJE-UHFFFAOYSA-N                                                                                                                    
9JS SMILES_CANONICAL CACTVS               3.385 "Cc1ccc(NC2=NSN=C(Nc3ccc(cc3)C(N)=O)C2=O)cc1O"                                                                                                 
9JS SMILES           CACTVS               3.385 "Cc1ccc(NC2=NSN=C(Nc3ccc(cc3)C(N)=O)C2=O)cc1O"                                                                                                 
9JS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1ccc(cc1O)NC2=NSN=C(C2=O)Nc3ccc(cc3)C(=O)N"                                                                                                 
9JS SMILES           "OpenEye OEToolkits" 2.0.6 "Cc1ccc(cc1O)NC2=NSN=C(C2=O)Nc3ccc(cc3)C(=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 
9JS "SYSTEMATIC NAME" ACDLabs              12.01 "4-({5-[(3-hydroxy-4-methylphenyl)amino]-4-oxo-4H-1,2,6-thiadiazin-3-yl}amino)benzamide"          
9JS "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-[[5-[(4-methyl-3-oxidanyl-phenyl)amino]-4-oxidanylidene-1,2,6-thiadiazin-3-yl]amino]benzamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
9JS "Create component" 2017-05-16 RCSB 
9JS "Initial release"  2017-05-24 RCSB 
# 
