data_L13
# 
_chem_comp.id                                    L13 
_chem_comp.name                                  "4-AMINO-5-(2-METHYLPHENYL)-2,4-DIHYDRO-3H-1,2,4-TRIAZOLE-3-THIONE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H10 N4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-06-15 
_chem_comp.pdbx_modified_date                    2011-06-04 
_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                        206.267 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     L13 
_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        ? 
_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 
L13 N14  N14  N 0 1 N N N 11.115 28.982 30.813 -1.107 -1.776 -0.612 N14  L13 1  
L13 N5   N5   N 0 1 Y N N 12.248 29.667 30.662 -1.200 -0.504 -0.123 N5   L13 2  
L13 C1   C1   C 0 1 Y N N 12.646 30.723 31.358 -2.343 0.176  0.097  C1   L13 3  
L13 S6   S6   S 0 1 N N N 11.767 31.553 32.642 -3.930 -0.396 -0.192 S6   L13 4  
L13 N2   N2   N 0 1 Y N N 13.839 31.148 30.924 -2.009 1.390  0.579  N2   L13 5  
L13 N3   N3   N 0 1 Y N N 14.167 30.250 29.874 -0.611 1.443  0.660  N3   L13 6  
L13 C4   C4   C 0 1 Y N N 13.158 29.337 29.759 -0.139 0.302  0.240  C4   L13 7  
L13 C7   C7   C 0 1 Y N N 12.988 28.221 28.797 1.292  -0.064 0.161  C7   L13 8  
L13 C12  C12  C 0 1 Y N N 12.379 28.577 27.586 1.707  -1.350 0.510  C12  L13 9  
L13 C11  C11  C 0 1 Y N N 12.130 27.621 26.605 3.043  -1.685 0.434  C11  L13 10 
L13 C10  C10  C 0 1 Y N N 12.488 26.297 26.870 3.970  -0.751 0.007  C10  L13 11 
L13 C9   C9   C 0 1 Y N N 13.077 25.939 28.088 3.565  0.523  -0.346 C9   L13 12 
L13 C8   C8   C 0 1 Y N N 13.325 26.905 29.071 2.231  0.871  -0.274 C8   L13 13 
L13 C13  C13  C 0 1 N N N 13.962 26.502 30.382 1.791  2.260  -0.660 C13  L13 14 
L13 H141 1H14 H 0 0 N N N 10.353 29.511 30.439 -2.050 -2.096 -0.771 H141 L13 15 
L13 H142 2H14 H 0 0 N N N 10.956 28.810 31.785 -0.667 -1.708 -1.517 H142 L13 16 
L13 HN2  HN2  H 0 1 N N N 14.376 31.921 31.262 -2.625 2.098  0.825  HN2  L13 17 
L13 H12  H12  H 0 1 N N N 12.099 29.606 27.412 0.984  -2.080 0.843  H12  L13 18 
L13 H11  H11  H 0 1 N N N 11.673 27.895 25.666 3.365  -2.678 0.708  H11  L13 19 
L13 H10  H10  H 0 1 N N N 12.307 25.538 26.123 5.015  -1.019 -0.051 H10  L13 20 
L13 H9   H9   H 0 1 N N N 13.343 24.908 28.271 4.293  1.248  -0.679 H9   L13 21 
L13 H131 1H13 H 0 0 N N N 13.545 25.539 30.711 1.552  2.284  -1.723 H131 L13 22 
L13 H132 2H13 H 0 0 N N N 13.755 27.270 31.142 0.909  2.535  -0.082 H132 L13 23 
L13 H133 3H13 H 0 0 N N N 15.049 26.404 30.247 2.595  2.966  -0.453 H133 L13 24 
# 
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 
L13 N14 N5   SING N N 1  
L13 N14 H141 SING N N 2  
L13 N14 H142 SING N N 3  
L13 N5  C1   SING Y N 4  
L13 N5  C4   SING Y N 5  
L13 C1  S6   DOUB N N 6  
L13 C1  N2   SING Y N 7  
L13 N2  N3   SING Y N 8  
L13 N2  HN2  SING N N 9  
L13 N3  C4   DOUB Y N 10 
L13 C4  C7   SING Y N 11 
L13 C7  C12  DOUB Y N 12 
L13 C7  C8   SING Y N 13 
L13 C12 C11  SING Y N 14 
L13 C12 H12  SING N N 15 
L13 C11 C10  DOUB Y N 16 
L13 C11 H11  SING N N 17 
L13 C10 C9   SING Y N 18 
L13 C10 H10  SING N N 19 
L13 C9  C8   DOUB Y N 20 
L13 C9  H9   SING N N 21 
L13 C8  C13  SING N N 22 
L13 C13 H131 SING N N 23 
L13 C13 H132 SING N N 24 
L13 C13 H133 SING N N 25 
# 
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 
L13 SMILES           ACDLabs              10.04 "S=C1N(N)C(=NN1)c2c(cccc2)C"                                                       
L13 SMILES_CANONICAL CACTVS               3.341 "Cc1ccccc1C2=NNC(=S)N2N"                                                           
L13 SMILES           CACTVS               3.341 "Cc1ccccc1C2=NNC(=S)N2N"                                                           
L13 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1ccccc1C2=NNC(=S)N2N"                                                           
L13 SMILES           "OpenEye OEToolkits" 1.5.0 "Cc1ccccc1C2=NNC(=S)N2N"                                                           
L13 InChI            InChI                1.03  "InChI=1S/C9H10N4S/c1-6-4-2-3-5-7(6)8-11-12-9(14)13(8)10/h2-5H,10H2,1H3,(H,12,14)" 
L13 InChIKey         InChI                1.03  CUEYNOAJNUCBAP-UHFFFAOYSA-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 
L13 "SYSTEMATIC NAME" ACDLabs              10.04 "4-amino-5-(2-methylphenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione" 
L13 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-amino-5-(2-methylphenyl)-2H-1,2,4-triazole-3-thione"             
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
L13 "Create component"     2006-06-15 RCSB 
L13 "Modify aromatic_flag" 2011-06-04 RCSB 
L13 "Modify descriptor"    2011-06-04 RCSB 
# 
