data_JS3
# 
_chem_comp.id                                    JS3 
_chem_comp.name                                  "2-chloro-4-methyl-N-(naphthalen-2-yl)-1,3-thiazole-5-carboxamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H11 Cl N2 O S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2013-04-08 
_chem_comp.pdbx_modified_date                    2014-03-21 
_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                        302.779 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     JS3 
_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        4JS3 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
JS3 C1  C1  C  0 1 N N N -32.100 3.970  -23.549 -0.636 -0.705 -0.020 C1  JS3 1  
JS3 O8  O8  O  0 1 N N N -32.455 4.452  -24.615 -0.220 -1.824 0.217  O8  JS3 2  
JS3 N9  N9  N  0 1 N N N -31.848 4.675  -22.439 0.226  0.280  -0.340 N9  JS3 3  
JS3 C10 C10 C  0 1 Y N N -31.738 6.025  -22.323 1.604  0.044  -0.301 C10 JS3 4  
JS3 C11 C11 C  0 1 Y N N -31.477 6.853  -23.418 2.102  -1.212 -0.668 C11 JS3 5  
JS3 C12 C12 C  0 1 Y N N -31.357 8.234  -23.292 3.436  -1.469 -0.639 C12 JS3 6  
JS3 C13 C13 C  0 1 Y N N -31.490 8.817  -22.041 4.335  -0.466 -0.237 C13 JS3 7  
JS3 C14 C14 C  0 1 Y N N -31.760 7.949  -20.872 3.839  0.809  0.136  C14 JS3 8  
JS3 C15 C15 C  0 1 Y N N -31.869 6.576  -21.049 2.457  1.051  0.093  C15 JS3 9  
JS3 C16 C16 C  0 1 Y N N -31.890 8.527  -19.619 4.742  1.809  0.538  C16 JS3 10 
JS3 C17 C17 C  0 1 Y N N -31.769 9.910  -19.488 6.076  1.541  0.563  C17 JS3 11 
JS3 C18 C18 C  0 1 Y N N -31.514 10.728 -20.588 6.563  0.288  0.196  C18 JS3 12 
JS3 C19 C19 C  0 1 Y N N -31.375 10.190 -21.865 5.719  -0.704 -0.198 C19 JS3 13 
JS3 C20 C20 C  0 1 Y N N -31.958 2.488  -23.454 -2.074 -0.431 0.036  C20 JS3 14 
JS3 S21 S21 S  0 1 Y N N -30.518 1.789  -22.804 -2.849 1.119  -0.283 S21 JS3 15 
JS3 C22 C22 C  0 1 Y N N -31.177 0.209  -23.050 -4.382 0.427  0.023  C22 JS3 16 
JS3 N23 N23 N  0 1 Y N N -32.424 0.172  -23.593 -4.259 -0.827 0.325  N23 JS3 17 
JS3 C24 C24 C  0 1 Y N N -32.933 1.421  -23.847 -3.048 -1.326 0.338  C24 JS3 18 
JS3 CL1 CL1 CL 0 0 N N N -30.253 -1.324 -22.605 -5.890 1.283  -0.060 CL1 JS3 19 
JS3 C26 C26 C  0 1 N N N -34.289 1.673  -24.446 -2.760 -2.767 0.671  C26 JS3 20 
JS3 H1  H1  H  0 1 N N N -31.727 4.148  -21.598 -0.109 1.153  -0.598 H1  JS3 21 
JS3 H2  H2  H  0 1 N N N -31.365 6.406  -24.395 1.417  -1.987 -0.978 H2  JS3 22 
JS3 H3  H3  H  0 1 N N N -31.162 8.846  -24.160 3.805  -2.444 -0.925 H3  JS3 23 
JS3 H4  H4  H  0 1 N N N -32.055 5.935  -20.200 2.065  2.019  0.370  H4  JS3 24 
JS3 H5  H5  H  0 1 N N N -32.083 7.912  -18.752 4.378  2.784  0.824  H5  JS3 25 
JS3 H6  H6  H  0 1 N N N -31.875 10.358 -18.511 6.767  2.311  0.873  H6  JS3 26 
JS3 H7  H7  H  0 1 N N N -31.423 11.795 -20.448 7.627  0.102  0.225  H7  JS3 27 
JS3 H8  H8  H  0 1 N N N -31.180 10.834 -22.710 6.112  -1.670 -0.479 H8  JS3 28 
JS3 H9  H9  H  0 1 N N N -34.789 0.713  -24.640 -2.782 -3.362 -0.242 H9  JS3 29 
JS3 H10 H10 H  0 1 N N N -34.895 2.266  -23.745 -1.775 -2.844 1.131  H10 JS3 30 
JS3 H11 H11 H  0 1 N N N -34.176 2.225  -25.391 -3.515 -3.138 1.364  H11 JS3 31 
# 
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 
JS3 O8  C1  DOUB N N 1  
JS3 C26 C24 SING N N 2  
JS3 C24 N23 SING Y N 3  
JS3 C24 C20 DOUB Y N 4  
JS3 N23 C22 DOUB Y N 5  
JS3 C1  C20 SING N N 6  
JS3 C1  N9  SING N N 7  
JS3 C20 S21 SING Y N 8  
JS3 C11 C12 DOUB Y N 9  
JS3 C11 C10 SING Y N 10 
JS3 C12 C13 SING Y N 11 
JS3 C22 S21 SING Y N 12 
JS3 C22 CL1 SING N N 13 
JS3 N9  C10 SING N N 14 
JS3 C10 C15 DOUB Y N 15 
JS3 C13 C19 DOUB Y N 16 
JS3 C13 C14 SING Y N 17 
JS3 C19 C18 SING Y N 18 
JS3 C15 C14 SING Y N 19 
JS3 C14 C16 DOUB Y N 20 
JS3 C18 C17 DOUB Y N 21 
JS3 C16 C17 SING Y N 22 
JS3 N9  H1  SING N N 23 
JS3 C11 H2  SING N N 24 
JS3 C12 H3  SING N N 25 
JS3 C15 H4  SING N N 26 
JS3 C16 H5  SING N N 27 
JS3 C17 H6  SING N N 28 
JS3 C18 H7  SING N N 29 
JS3 C19 H8  SING N N 30 
JS3 C26 H9  SING N N 31 
JS3 C26 H10 SING N N 32 
JS3 C26 H11 SING N N 33 
# 
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 
JS3 SMILES           ACDLabs              12.01 "O=C(c1sc(Cl)nc1C)Nc3cc2ccccc2cc3"                                                                      
JS3 InChI            InChI                1.03  "InChI=1S/C15H11ClN2OS/c1-9-13(20-15(16)17-9)14(19)18-12-7-6-10-4-2-3-5-11(10)8-12/h2-8H,1H3,(H,18,19)" 
JS3 InChIKey         InChI                1.03  JUNYYPFCTFDDHR-UHFFFAOYSA-N                                                                             
JS3 SMILES_CANONICAL CACTVS               3.370 "Cc1nc(Cl)sc1C(=O)Nc2ccc3ccccc3c2"                                                                      
JS3 SMILES           CACTVS               3.370 "Cc1nc(Cl)sc1C(=O)Nc2ccc3ccccc3c2"                                                                      
JS3 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1c(sc(n1)Cl)C(=O)Nc2ccc3ccccc3c2"                                                                    
JS3 SMILES           "OpenEye OEToolkits" 1.7.6 "Cc1c(sc(n1)Cl)C(=O)Nc2ccc3ccccc3c2"                                                                    
# 
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 
JS3 "SYSTEMATIC NAME" ACDLabs              12.01 "2-chloro-4-methyl-N-(naphthalen-2-yl)-1,3-thiazole-5-carboxamide" 
JS3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 2-chloranyl-4-methyl-N-naphthalen-2-yl-1,3-thiazole-5-carboxamide  
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
JS3 "Create component" 2013-04-08 PDBJ 
JS3 "Initial release"  2014-03-26 RCSB 
# 
