data_DWV
# 
_chem_comp.id                                    DWV 
_chem_comp.name                                  "(5Z)-5-(3,4-dichlorobenzylidene)-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4(5H)-one" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H15 Cl2 N3 O S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2013-05-16 
_chem_comp.pdbx_modified_date                    2013-07-26 
_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                        356.270 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     DWV 
_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        3WAV 
_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 
DWV CAK CAK C  0 1 N N N 15.801 39.102 18.488 -3.156 -1.586 -0.371 CAK DWV 1  
DWV CAI CAI C  0 1 N N N 17.215 39.124 18.955 -4.163 -2.156 0.633  CAI DWV 2  
DWV NAU NAU N  0 1 N N N 18.113 39.614 17.949 -5.519 -1.736 0.255  NAU DWV 3  
DWV CAA CAA C  0 1 N N N 19.387 40.091 18.331 -6.528 -2.401 1.091  CAA DWV 4  
DWV CAJ CAJ C  0 1 N N N 18.002 38.838 16.751 -5.662 -0.275 0.318  CAJ DWV 5  
DWV CAL CAL C  0 1 N N N 16.652 38.999 16.154 -4.717 0.371  -0.700 CAL DWV 6  
DWV NAV NAV N  0 1 N N N 15.602 38.797 17.099 -3.356 -0.131 -0.459 NAV DWV 7  
DWV CAR CAR C  0 1 N N N 14.325 38.252 16.730 -2.302 0.732  -0.320 CAR DWV 8  
DWV SAN SAN S  0 1 N N N 13.661 37.952 15.150 -0.609 0.292  -0.034 SAN DWV 9  
DWV NAM NAM N  0 1 N N N 13.388 37.825 17.632 -2.354 2.043  -0.378 NAM DWV 10 
DWV CAS CAS C  0 1 N N N 12.233 37.305 17.086 -1.262 2.760  -0.227 CAS DWV 11 
DWV OAB OAB O  0 1 N N N 11.185 36.823 17.860 -1.263 3.979  -0.274 OAB DWV 12 
DWV CAT CAT C  0 1 N N N 12.176 37.282 15.640 -0.037 1.972  0.000  CAT DWV 13 
DWV CAE CAE C  0 1 N N N 10.956 36.735 14.863 1.228  2.424  0.187  CAE DWV 14 
DWV CAO CAO C  0 1 Y N N 11.006 36.702 13.314 2.348  1.474  0.237  CAO DWV 15 
DWV CAH CAH C  0 1 Y N N 11.360 37.876 12.533 2.212  0.197  -0.319 CAH DWV 16 
DWV CAQ CAQ C  0 1 Y N N 11.359 37.806 11.201 3.267  -0.689 -0.269 CAQ DWV 17 
DWV CLD CLD CL 0 0 N N N 11.806 39.221 10.303 3.102  -2.274 -0.958 CLD DWV 18 
DWV CAP CAP C  0 1 Y N N 10.998 36.594 10.570 4.461  -0.317 0.331  CAP DWV 19 
DWV CLC CLC CL 0 0 N N N 10.964 36.411 8.881  5.785  -1.438 0.389  CLC DWV 20 
DWV CAG CAG C  0 1 Y N N 10.637 35.456 11.355 4.602  0.946  0.883  CAG DWV 21 
DWV CAF CAF C  0 1 Y N N 10.639 35.528 12.695 3.558  1.844  0.835  CAF DWV 22 
DWV H1  H1  H  0 1 N N N 15.368 40.095 18.680 -2.142 -1.796 -0.033 H1  DWV 23 
DWV H2  H2  H  0 1 N N N 15.263 38.346 19.079 -3.318 -2.039 -1.349 H2  DWV 24 
DWV H3  H3  H  0 1 N N N 17.513 38.101 19.228 -4.104 -3.244 0.629  H3  DWV 25 
DWV H4  H4  H  0 1 N N N 17.285 39.774 19.839 -3.931 -1.783 1.631  H4  DWV 26 
DWV H6  H6  H  0 1 N N N 19.299 40.664 19.266 -6.361 -2.142 2.136  H6  DWV 27 
DWV H7  H7  H  0 1 N N N 20.066 39.239 18.485 -7.523 -2.072 0.789  H7  DWV 28 
DWV H8  H8  H  0 1 N N N 19.788 40.741 17.539 -6.449 -3.481 0.966  H8  DWV 29 
DWV H9  H9  H  0 1 N N N 18.169 37.777 16.989 -6.691 -0.000 0.086  H9  DWV 30 
DWV H10 H10 H  0 1 N N N 18.760 39.175 16.029 -5.411 0.072  1.320  H10 DWV 31 
DWV H11 H11 H  0 1 N N N 16.567 40.017 15.746 -5.031 0.108  -1.710 H11 DWV 32 
DWV H12 H12 H  0 1 N N N 16.538 38.268 15.340 -4.734 1.455  -0.578 H12 DWV 33 
DWV H13 H13 H  0 1 N N N 10.083 36.382 15.391 1.412  3.483  0.300  H13 DWV 34 
DWV H15 H15 H  0 1 N N N 11.622 38.799 13.028 1.282  -0.094 -0.786 H15 DWV 35 
DWV H16 H16 H  0 1 N N N 10.361 34.533 10.867 5.535  1.229  1.348  H16 DWV 36 
DWV H17 H17 H  0 1 N N N 10.354 34.669 13.285 3.671  2.828  1.265  H17 DWV 37 
# 
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 
DWV CLC CAP SING N N 1  
DWV CLD CAQ SING N N 2  
DWV CAP CAQ DOUB Y N 3  
DWV CAP CAG SING Y N 4  
DWV CAQ CAH SING Y N 5  
DWV CAG CAF DOUB Y N 6  
DWV CAH CAO DOUB Y N 7  
DWV CAF CAO SING Y N 8  
DWV CAO CAE SING N N 9  
DWV CAE CAT DOUB N Z 10 
DWV SAN CAT SING N N 11 
DWV SAN CAR SING N N 12 
DWV CAT CAS SING N N 13 
DWV CAL CAJ SING N N 14 
DWV CAL NAV SING N N 15 
DWV CAR NAV SING N N 16 
DWV CAR NAM DOUB N N 17 
DWV CAJ NAU SING N N 18 
DWV CAS NAM SING N N 19 
DWV CAS OAB DOUB N N 20 
DWV NAV CAK SING N N 21 
DWV NAU CAA SING N N 22 
DWV NAU CAI SING N N 23 
DWV CAK CAI SING N N 24 
DWV CAK H1  SING N N 25 
DWV CAK H2  SING N N 26 
DWV CAI H3  SING N N 27 
DWV CAI H4  SING N N 28 
DWV CAA H6  SING N N 29 
DWV CAA H7  SING N N 30 
DWV CAA H8  SING N N 31 
DWV CAJ H9  SING N N 32 
DWV CAJ H10 SING N N 33 
DWV CAL H11 SING N N 34 
DWV CAL H12 SING N N 35 
DWV CAE H13 SING N N 36 
DWV CAH H15 SING N N 37 
DWV CAG H16 SING N N 38 
DWV CAF H17 SING N N 39 
# 
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 
DWV SMILES           ACDLabs              12.01 "Clc1ccc(cc1Cl)\C=C2/SC(=NC2=O)N3CCN(C)CC3"                                                                            
DWV InChI            InChI                1.03  "InChI=1S/C15H15Cl2N3OS/c1-19-4-6-20(7-5-19)15-18-14(21)13(22-15)9-10-2-3-11(16)12(17)8-10/h2-3,8-9H,4-7H2,1H3/b13-9-" 
DWV InChIKey         InChI                1.03  BSGZTQWZIBOTMJ-LCYFTJDESA-N                                                                                            
DWV SMILES_CANONICAL CACTVS               3.370 "CN1CCN(CC1)C2=NC(=O)C(/S2)=C/c3ccc(Cl)c(Cl)c3"                                                                        
DWV SMILES           CACTVS               3.370 "CN1CCN(CC1)C2=NC(=O)C(S2)=Cc3ccc(Cl)c(Cl)c3"                                                                          
DWV SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CN1CCN(CC1)C2=NC(=O)/C(=C/c3ccc(c(c3)Cl)Cl)/S2"                                                                       
DWV SMILES           "OpenEye OEToolkits" 1.7.6 "CN1CCN(CC1)C2=NC(=O)C(=Cc3ccc(c(c3)Cl)Cl)S2"                                                                          
# 
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 
DWV "SYSTEMATIC NAME" ACDLabs              12.01 "(5Z)-5-(3,4-dichlorobenzylidene)-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4(5H)-one"     
DWV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(5Z)-5-[(3,4-dichlorophenyl)methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
DWV "Create component" 2013-05-16 PDBJ 
DWV "Initial release"  2013-07-31 RCSB 
# 
