data_QG0
# 
_chem_comp.id                                    QG0 
_chem_comp.name                                  "5-[(2-chloroanilino)methyl]-4-ethyl-4H-1,2,4-triazole-3-thiol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H13 Cl N4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-05-08 
_chem_comp.pdbx_modified_date                    2023-06-09 
_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                        268.766 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     QG0 
_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        7FX0 
_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 
QG0 C10  C1  C  0 1 Y N N 5.382 7.255 22.453 -3.149 0.645  -0.148 C10  QG0 1  
QG0 C11  C2  C  0 1 N N N 7.209 7.697 17.184 2.168  -0.260 1.799  C11  QG0 2  
QG0 C13  C3  C  0 1 Y N N 3.599 6.496 21.035 -2.742 -1.684 0.289  C13  QG0 3  
QG0 C15  C4  C  0 1 N N N 8.076 7.306 18.330 1.615  1.135  2.097  C15  QG0 4  
QG0 C16  C5  C  0 1 Y N N 2.993 5.876 22.086 -4.087 -1.868 0.542  C16  QG0 5  
QG0 C17  C6  C  0 1 Y N N 3.592 5.874 23.344 -4.961 -0.800 0.456  C17  QG0 6  
QG0 N1   N1  N  0 1 Y N N 5.997 6.923 17.137 2.337  -0.419 0.352  N1   QG0 7  
QG0 C2   C7  C  0 1 Y N N 5.845 5.871 16.280 3.447  -0.123 -0.386 C2   QG0 8  
QG0 C3   C8  C  0 1 Y N N 4.901 7.061 17.925 1.417  -0.900 -0.539 C3   QG0 9  
QG0 N4   N2  N  0 1 Y N N 4.678 5.350 16.616 3.170  -0.422 -1.634 N4   QG0 10 
QG0 N5   N3  N  0 1 Y N N 4.022 6.073 17.604 1.972  -0.879 -1.718 N5   QG0 11 
QG0 N6   N4  N  0 1 N N N 5.340 7.939 20.113 -0.906 -0.237 -0.313 N6   QG0 12 
QG0 C7   C9  C  0 1 N N N 4.643 8.154 18.921 0.021  -1.367 -0.217 C7   QG0 13 
QG0 C8   C10 C  0 1 Y N N 4.769 7.214 21.222 -2.267 -0.426 -0.057 C8   QG0 14 
QG0 S9   S1  S  0 1 N N N 6.936 5.346 15.178 4.964  0.535  0.222  S9   QG0 15 
QG0 CL12 CL1 CL 0 0 N N N 6.876 8.032 22.645 -2.562 2.218  -0.587 CL12 QG0 16 
QG0 C14  C11 C  0 1 Y N N 4.813 6.529 23.551 -4.494 0.454  0.106  C14  QG0 17 
QG0 H23  H2  H  0 1 N N N 7.766 7.542 16.248 3.131  -0.383 2.293  H23  QG0 18 
QG0 H22  H3  H  0 1 N N N 6.947 8.761 17.283 1.471  -1.013 2.168  H22  QG0 19 
QG0 H24  H4  H  0 1 N N N 3.164 6.427 20.049 -2.060 -2.520 0.357  H24  QG0 20 
QG0 H28  H5  H  0 1 N N N 8.988 7.921 18.327 0.651  1.258  1.603  H28  QG0 21 
QG0 H26  H6  H  0 1 N N N 7.531 7.463 19.272 1.490  1.253  3.174  H26  QG0 22 
QG0 H27  H7  H  0 1 N N N 8.349 6.245 18.237 2.311  1.888  1.728  H27  QG0 23 
QG0 H29  H8  H  0 1 N N N 2.043 5.383 21.943 -4.457 -2.848 0.806  H29  QG0 24 
QG0 H30  H9  H  0 1 N N N 3.111 5.364 24.166 -6.013 -0.947 0.653  H30  QG0 25 
QG0 H18  H10 H  0 1 N N N 6.176 7.451 19.862 -0.576 0.642  -0.555 H18  QG0 26 
QG0 H20  H11 H  0 1 N N N 4.963 9.114 18.489 -0.275 -2.141 -0.924 H20  QG0 27 
QG0 H19  H12 H  0 1 N N N 3.566 8.191 19.139 -0.002 -1.771 0.795  H19  QG0 28 
QG0 H21  H13 H  0 1 N N N 6.358 4.278 14.714 5.652  -0.661 0.510  H21  QG0 29 
QG0 H25  H15 H  0 1 N N N 5.311 6.488 24.509 -5.180 1.284  0.032  H25  QG0 30 
# 
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 
QG0 N1  C2   SING Y N 1  
QG0 N1  C3   SING Y N 2  
QG0 C2  N4   DOUB Y N 3  
QG0 C3  N5   DOUB Y N 4  
QG0 N4  N5   SING Y N 5  
QG0 C3  C7   SING N N 6  
QG0 N6  C7   SING N N 7  
QG0 N6  C8   SING N N 8  
QG0 C2  S9   SING N N 9  
QG0 C8  C10  DOUB Y N 10 
QG0 N1  C11  SING N N 11 
QG0 C8  C13  SING Y N 12 
QG0 C10 C14  SING Y N 13 
QG0 C11 C15  SING N N 14 
QG0 C13 C16  DOUB Y N 15 
QG0 C14 C17  DOUB Y N 16 
QG0 C16 C17  SING Y N 17 
QG0 C11 H23  SING N N 18 
QG0 C11 H22  SING N N 19 
QG0 C13 H24  SING N N 20 
QG0 C15 H28  SING N N 21 
QG0 C15 H26  SING N N 22 
QG0 C15 H27  SING N N 23 
QG0 C16 H29  SING N N 24 
QG0 C17 H30  SING N N 25 
QG0 N6  H18  SING N N 26 
QG0 C7  H20  SING N N 27 
QG0 C7  H19  SING N N 28 
QG0 S9  H21  SING N N 29 
QG0 C14 H25  SING N N 30 
QG0 C10 CL12 SING N N 31 
# 
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 
QG0 SMILES           ACDLabs              12.01 "Sc1nnc(CNc2ccccc2Cl)n1CC"                                                                          
QG0 InChI            InChI                1.06  "InChI=1S/C11H13ClN4S/c1-2-16-10(14-15-11(16)17)7-13-9-6-4-3-5-8(9)12/h3-6,13H,2,7H2,1H3,(H,15,17)" 
QG0 InChIKey         InChI                1.06  TWWWWNNKPGGRSE-UHFFFAOYSA-N                                                                         
QG0 SMILES_CANONICAL CACTVS               3.385 "CCn1c(S)nnc1CNc2ccccc2Cl"                                                                          
QG0 SMILES           CACTVS               3.385 "CCn1c(S)nnc1CNc2ccccc2Cl"                                                                          
QG0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCn1c(nnc1S)CNc2ccccc2Cl"                                                                          
QG0 SMILES           "OpenEye OEToolkits" 2.0.7 "CCn1c(nnc1S)CNc2ccccc2Cl"                                                                          
# 
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 
QG0 "SYSTEMATIC NAME" ACDLabs              12.01 "5-[(2-chloroanilino)methyl]-4-ethyl-4H-1,2,4-triazole-3-thiol"    
QG0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "5-[[(2-chlorophenyl)amino]methyl]-4-ethyl-1,2,4-triazole-3-thiol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
QG0 "Create component" 2023-05-08 RCSB 
QG0 "Initial release"  2023-06-14 RCSB 
# 
