data_3X2
# 
_chem_comp.id                                    3X2 
_chem_comp.name                                  "2-[(E)-{2-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene}methyl]benzoic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H12 Cl N3 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2013-08-01 
_chem_comp.pdbx_modified_date                    2014-07-18 
_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                        357.814 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     3X2 
_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        4LS1 
_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 
3X2 C1  C1  C  0 1 Y N N 33.601 -21.254 23.340 5.883  0.751  0.056  C1  3X2 1  
3X2 C2  C2  C  0 1 Y N N 33.894 -21.405 21.984 6.893  -0.181 -0.056 C2  3X2 2  
3X2 C3  C3  C  0 1 Y N N 32.958 -21.936 21.096 6.596  -1.532 -0.156 C3  3X2 3  
3X2 C4  C4  C  0 1 Y N N 31.698 -22.325 21.546 5.287  -1.964 -0.144 C4  3X2 4  
3X2 C5  C5  C  0 1 Y N N 31.355 -22.191 22.889 4.248  -1.038 -0.031 C5  3X2 5  
3X2 C6  C6  C  0 1 Y N N 32.360 -21.638 23.843 4.550  0.337  0.070  C6  3X2 6  
3X2 C7  C7  C  0 1 N N N 32.088 -21.446 25.318 3.467  1.327  0.196  C7  3X2 7  
3X2 O8  O8  O  0 1 N N N 31.182 -22.081 25.910 2.636  1.211  1.076  O8  3X2 8  
3X2 O9  O9  O  0 1 N N N 32.809 -20.633 25.943 3.396  2.362  -0.664 O9  3X2 9  
3X2 C10 C10 C  0 1 N N N 30.013 -22.631 23.332 2.849  -1.492 -0.018 C10 3X2 10 
3X2 N11 N11 N  0 1 N N N 28.997 -22.016 22.928 1.883  -0.622 -0.029 N11 3X2 11 
3X2 N12 N12 N  0 1 N N N 27.796 -22.386 23.319 0.551  -1.054 -0.017 N12 3X2 12 
3X2 C13 C13 C  0 1 Y N N 26.787 -22.334 22.428 -0.479 -0.128 -0.029 C13 3X2 13 
3X2 N14 N14 N  0 1 Y N N 25.620 -22.996 22.569 -1.745 -0.413 -0.019 N14 3X2 14 
3X2 C15 C15 C  0 1 Y N N 24.770 -22.772 21.509 -2.591 0.607  -0.033 C15 3X2 15 
3X2 C16 C16 C  0 1 Y N N 25.273 -21.918 20.507 -2.023 1.827  -0.055 C16 3X2 16 
3X2 S17 S17 S  0 1 Y N N 26.866 -21.419 20.978 -0.273 1.621  -0.051 S17 3X2 17 
3X2 C18 C18 C  0 1 Y N N 23.418 -23.390 21.399 -4.062 0.417  -0.025 C18 3X2 18 
3X2 C19 C19 C  0 1 Y N N 22.461 -23.330 22.402 -4.601 -0.868 -0.002 C19 3X2 19 
3X2 C20 C20 C  0 1 Y N N 21.222 -23.937 22.238 -5.972 -1.038 0.006  C20 3X2 20 
3X2 C21 C21 C  0 1 Y N N 20.934 -24.618 21.065 -6.808 0.063  -0.009 C21 3X2 21 
3X2 C22 C22 C  0 1 Y N N 21.901 -24.686 20.072 -6.278 1.341  -0.033 C22 3X2 22 
3X2 C23 C23 C  0 1 Y N N 23.136 -24.078 20.234 -4.910 1.523  -0.035 C23 3X2 23 
3X2 CL1 CL1 CL 0 0 N N N 22.777 -22.468 23.934 -3.553 -2.252 0.017  CL1 3X2 24 
3X2 H1  H1  H  0 1 N N N 34.342 -20.836 24.005 6.123  1.801  0.138  H1  3X2 25 
3X2 H2  H2  H  0 1 N N N 34.864 -21.105 21.615 7.923  0.144  -0.067 H2  3X2 26 
3X2 H3  H3  H  0 1 N N N 33.212 -22.046 20.052 7.397  -2.251 -0.244 H3  3X2 27 
3X2 H4  H4  H  0 1 N N N 30.982 -22.733 20.848 5.066  -3.018 -0.222 H4  3X2 28 
3X2 H5  H5  H  0 1 N N N 32.545 -20.611 26.855 2.668  2.986  -0.542 H5  3X2 29 
3X2 H6  H6  H  0 1 N N N 29.909 -23.475 23.998 2.625  -2.548 0.000  H6  3X2 30 
3X2 H7  H7  H  0 1 N N N 27.636 -22.698 24.255 0.349  -2.003 -0.001 H7  3X2 31 
3X2 H8  H8  H  0 1 N N N 24.757 -21.626 19.604 -2.550 2.770  -0.068 H8  3X2 32 
3X2 H9  H9  H  0 1 N N N 20.484 -23.878 23.024 -6.392 -2.033 0.024  H9  3X2 33 
3X2 H10 H10 H  0 1 N N N 19.972 -25.088 20.926 -7.879 -0.075 -0.003 H10 3X2 34 
3X2 H11 H11 H  0 1 N N N 21.688 -25.221 19.158 -6.936 2.197  -0.041 H11 3X2 35 
3X2 H12 H12 H  0 1 N N N 23.877 -24.142 19.451 -4.497 2.521  -0.053 H12 3X2 36 
# 
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 
3X2 C22 C23 DOUB Y N 1  
3X2 C22 C21 SING Y N 2  
3X2 C23 C18 SING Y N 3  
3X2 C16 S17 SING Y N 4  
3X2 C16 C15 DOUB Y N 5  
3X2 S17 C13 SING Y N 6  
3X2 C21 C20 DOUB Y N 7  
3X2 C3  C4  DOUB Y N 8  
3X2 C3  C2  SING Y N 9  
3X2 C18 C15 SING N N 10 
3X2 C18 C19 DOUB Y N 11 
3X2 C15 N14 SING Y N 12 
3X2 C4  C5  SING Y N 13 
3X2 C2  C1  DOUB Y N 14 
3X2 C20 C19 SING Y N 15 
3X2 C19 CL1 SING N N 16 
3X2 C13 N14 DOUB Y N 17 
3X2 C13 N12 SING N N 18 
3X2 C5  C10 SING N N 19 
3X2 C5  C6  DOUB Y N 20 
3X2 N11 N12 SING N N 21 
3X2 N11 C10 DOUB N E 22 
3X2 C1  C6  SING Y N 23 
3X2 C6  C7  SING N N 24 
3X2 C7  O8  DOUB N N 25 
3X2 C7  O9  SING N N 26 
3X2 C1  H1  SING N N 27 
3X2 C2  H2  SING N N 28 
3X2 C3  H3  SING N N 29 
3X2 C4  H4  SING N N 30 
3X2 O9  H5  SING N N 31 
3X2 C10 H6  SING N N 32 
3X2 N12 H7  SING N N 33 
3X2 C16 H8  SING N N 34 
3X2 C20 H9  SING N N 35 
3X2 C21 H10 SING N N 36 
3X2 C22 H11 SING N N 37 
3X2 C23 H12 SING N N 38 
# 
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 
3X2 SMILES           ACDLabs              12.01 "O=C(O)c3c(/C=N/Nc1nc(cs1)c2ccccc2Cl)cccc3"                                                                                        
3X2 InChI            InChI                1.03  "InChI=1S/C17H12ClN3O2S/c18-14-8-4-3-7-13(14)15-10-24-17(20-15)21-19-9-11-5-1-2-6-12(11)16(22)23/h1-10H,(H,20,21)(H,22,23)/b19-9+" 
3X2 InChIKey         InChI                1.03  DDEIFUOYHWEWSS-DJKKODMXSA-N                                                                                                        
3X2 SMILES_CANONICAL CACTVS               3.385 "OC(=O)c1ccccc1/C=N/Nc2scc(n2)c3ccccc3Cl"                                                                                          
3X2 SMILES           CACTVS               3.385 "OC(=O)c1ccccc1C=NNc2scc(n2)c3ccccc3Cl"                                                                                            
3X2 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(c(c1)/C=N/Nc2nc(cs2)c3ccccc3Cl)C(=O)O"                                                                                      
3X2 SMILES           "OpenEye OEToolkits" 1.7.6 "c1ccc(c(c1)C=NNc2nc(cs2)c3ccccc3Cl)C(=O)O"                                                                                        
# 
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 
3X2 "SYSTEMATIC NAME" ACDLabs              12.01 "2-[(E)-{2-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene}methyl]benzoic acid" 
3X2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-[(E)-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]benzoic acid"   
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
3X2 "Create component" 2013-08-01 PDBJ 
3X2 "Initial release"  2014-07-23 RCSB 
# 
