data_L03
# 
_chem_comp.id                                    L03 
_chem_comp.name                                  3-(4-CHLOROPHENYL)-5-(METHYLTHIO)-4H-1,2,4-TRIAZOLE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H8 Cl N3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-11-01 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        225.698 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     L03 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1WBG 
_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 
L03 C1   C1   C  0 1 N N N 7.519  20.221 53.021 0.464  -0.154 5.520  C1   L03 1  
L03 S2   S2   S  0 1 N N N 8.577  18.860 52.457 -0.890 0.314  4.415  S2   L03 2  
L03 C3   C3   C  0 1 Y N N 9.384  19.563 51.062 -0.118 0.045  2.854  C3   L03 3  
L03 N4   N4   N  0 1 Y N N 10.179 18.949 50.219 1.111  -0.375 2.655  N4   L03 4  
L03 N5   N5   N  0 1 Y N N 10.576 19.778 49.313 1.347  -0.465 1.395  N5   L03 5  
L03 C6   C6   C  0 1 Y N N 10.087 20.981 49.562 0.287  -0.098 0.712  C6   L03 6  
L03 N7   N7   N  0 1 Y N N 9.279  20.861 50.664 -0.683 0.239  1.626  N7   L03 7  
L03 C8   C8   C  0 1 Y N N 10.217 22.184 48.722 0.161  -0.056 -0.759 C8   L03 8  
L03 C9   C9   C  0 1 Y N N 11.147 22.249 47.672 1.228  0.389  -1.541 C9   L03 9  
L03 C10  C10  C  0 1 Y N N 11.169 23.375 46.846 1.104  0.425  -2.915 C10  L03 10 
L03 C11  C11  C  0 1 Y N N 10.267 24.417 47.044 -0.074 0.020  -3.518 C11  L03 11 
L03 CL12 CL12 CL 0 0 N N N 10.292 25.845 46.024 -0.222 0.069  -5.246 CL12 L03 12 
L03 C13  C13  C  0 1 Y N N 9.337  24.323 48.076 -1.135 -0.423 -2.747 C13  L03 13 
L03 C14  C14  C  0 1 Y N N 9.298  23.220 48.904 -1.022 -0.468 -1.373 C14  L03 14 
L03 H1C1 1H1C H  0 0 N N N 7.007  19.775 53.906 0.143  -0.041 6.556  H1C1 L03 15 
L03 H1C2 2H1C H  0 0 N N N 6.836  20.638 52.244 0.740  -1.192 5.336  H1C2 L03 16 
L03 H1C3 3H1C H  0 0 N N N 8.053  21.179 53.221 1.324  0.489  5.335  H1C3 L03 17 
L03 H7   H7   H  0 1 N N N 8.716  21.593 51.096 -1.582 0.551  1.438  H7   L03 18 
L03 H9   H9   H  0 1 N N N 11.853 21.419 47.501 2.148  0.705  -1.072 H9   L03 19 
L03 H10  H10  H  0 1 N N N 11.908 23.439 46.029 1.929  0.769  -3.521 H10  L03 20 
L03 H13  H13  H  0 1 N N N 8.619  25.145 48.234 -2.053 -0.737 -3.222 H13  L03 21 
L03 H14  H14  H  0 1 N N N 8.544  23.157 49.707 -1.850 -0.815 -0.773 H14  L03 22 
# 
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 
L03 C1  S2   SING N N 1  
L03 C1  H1C1 SING N N 2  
L03 C1  H1C2 SING N N 3  
L03 C1  H1C3 SING N N 4  
L03 S2  C3   SING N N 5  
L03 C3  N4   DOUB Y N 6  
L03 C3  N7   SING Y N 7  
L03 N4  N5   SING Y N 8  
L03 N5  C6   DOUB Y N 9  
L03 C6  N7   SING Y N 10 
L03 C6  C8   SING N N 11 
L03 N7  H7   SING N N 12 
L03 C8  C9   DOUB Y N 13 
L03 C8  C14  SING Y N 14 
L03 C9  C10  SING Y N 15 
L03 C9  H9   SING N N 16 
L03 C10 C11  DOUB Y N 17 
L03 C10 H10  SING N N 18 
L03 C11 CL12 SING N N 19 
L03 C11 C13  SING Y N 20 
L03 C13 C14  DOUB Y N 21 
L03 C13 H13  SING N N 22 
L03 C14 H14  SING N N 23 
# 
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 
L03 SMILES           ACDLabs              10.04 Clc1ccc(cc1)c2nnc(SC)n2                                                               
L03 InChI            InChI                1.02b InChI=1/C9H8ClN3S/c1-14-9-11-8(12-13-9)6-2-4-7(10)5-3-6/h2-5H,1H3,(H,11,12,13)/f/h11H 
L03 InChIKey         InChI                1.02b YXVAYMRODBYXIQ-WXRBYKJCCB                                                             
L03 SMILES_CANONICAL CACTVS               3.341 CSc1[nH]c(nn1)c2ccc(Cl)cc2                                                            
L03 SMILES           CACTVS               3.341 CSc1[nH]c(nn1)c2ccc(Cl)cc2                                                            
L03 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CSc1[nH]c(nn1)c2ccc(cc2)Cl                                                            
L03 SMILES           "OpenEye OEToolkits" 1.5.0 CSc1[nH]c(nn1)c2ccc(cc2)Cl                                                            
# 
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 
L03 "SYSTEMATIC NAME" ACDLabs              10.04 3-(4-chlorophenyl)-5-(methylsulfanyl)-4H-1,2,4-triazole 
L03 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 3-(4-chlorophenyl)-5-methylsulfanyl-4H-1,2,4-triazole   
# 
