data_GM5
# 
_chem_comp.id                                    GM5 
_chem_comp.name                                  "~{N}-oxidanyl-3-[1-(phenylsulfanylmethyl)-1,2,3-triazol-4-yl]benzamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H14 N4 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2018-09-28 
_chem_comp.pdbx_modified_date                    2018-10-26 
_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                        326.373 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     GM5 
_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        6HRQ 
_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 
GM5 C6  C1  C 0 1 Y N N 42.156 38.048 92.171 6.130  0.107  -1.456 C6  GM5 1  
GM5 C5  C2  C 0 1 Y N N 40.904 38.262 92.720 7.464  0.279  -1.141 C5  GM5 2  
GM5 C4  C3  C 0 1 Y N N 40.616 39.452 93.354 7.864  0.326  0.182  C4  GM5 3  
GM5 C2  C4  C 0 1 Y N N 42.834 40.235 92.888 5.595  0.031  0.888  C2  GM5 4  
GM5 C10 C5  C 0 1 Y N N 44.049 37.152 87.426 -0.871 -0.160 0.393  C10 GM5 5  
GM5 C12 C6  C 0 1 Y N N 44.804 34.007 84.655 -4.668 1.732  -0.018 C12 GM5 6  
GM5 C13 C7  C 0 1 Y N N 45.486 34.033 85.869 -4.583 0.338  -0.034 C13 GM5 7  
GM5 C14 C8  C 0 1 Y N N 45.251 35.078 86.761 -3.342 -0.282 0.101  C14 GM5 8  
GM5 C15 C9  C 0 1 Y N N 44.323 36.073 86.458 -2.197 0.493  0.249  C15 GM5 9  
GM5 C16 C10 C 0 1 Y N N 43.643 36.024 85.243 -2.295 1.883  0.263  C16 GM5 10 
GM5 C17 C11 C 0 1 Y N N 43.887 34.998 84.347 -3.526 2.494  0.124  C17 GM5 11 
GM5 C18 C12 C 0 1 N N N 46.398 32.904 86.245 -5.806 -0.477 -0.191 C18 GM5 12 
GM5 C1  C13 C 0 1 Y N N 43.129 39.035 92.256 5.189  -0.017 -0.441 C1  GM5 13 
GM5 C3  C14 C 0 1 Y N N 41.579 40.436 93.436 6.930  0.202  1.195  C3  GM5 14 
GM5 N7  N1  N 0 1 Y N N 44.119 38.674 88.950 1.255  -0.529 0.627  N7  GM5 15 
GM5 N8  N2  N 0 1 Y N N 42.858 38.642 88.488 0.648  -1.660 0.539  N8  GM5 16 
GM5 N9  N3  N 0 1 Y N N 42.812 37.713 87.561 -0.618 -1.481 0.399  N9  GM5 17 
GM5 C11 C15 C 0 1 Y N N 44.885 37.769 88.317 0.336  0.459  0.540  C11 GM5 18 
GM5 N19 N4  N 0 1 N N N 46.413 31.865 85.412 -7.005 0.124  -0.320 N19 GM5 19 
GM5 O20 O1  O 0 1 N N N 47.140 30.714 85.718 -8.177 -0.657 -0.471 O20 GM5 20 
GM5 O21 O2  O 0 1 N N N 47.059 32.936 87.283 -5.730 -1.691 -0.204 O21 GM5 21 
GM5 S22 S1  S 0 1 N N N 44.742 38.756 91.587 3.487  -0.236 -0.837 S22 GM5 22 
GM5 C23 C16 C 0 1 N N N 44.541 39.586 89.993 2.699  -0.343 0.794  C23 GM5 23 
GM5 H1  H1  H 0 1 N N N 42.376 37.113 91.676 5.818  0.075  -2.489 H1  GM5 24 
GM5 H2  H2  H 0 1 N N N 40.149 37.493 92.652 8.196  0.376  -1.930 H2  GM5 25 
GM5 H3  H3  H 0 1 N N N 39.639 39.613 93.785 8.908  0.460  0.425  H3  GM5 26 
GM5 H4  H4  H 0 1 N N N 43.583 41.011 92.952 4.866  -0.066 1.679  H4  GM5 27 
GM5 H5  H5  H 0 1 N N N 44.991 33.210 83.950 -5.629 2.215  -0.122 H5  GM5 28 
GM5 H6  H6  H 0 1 N N N 45.792 35.117 87.695 -3.270 -1.359 0.090  H6  GM5 29 
GM5 H7  H7  H 0 1 N N N 42.922 36.790 84.999 -1.405 2.485  0.379  H7  GM5 30 
GM5 H8  H8  H 0 1 N N N 43.361 34.970 83.404 -3.596 3.572  0.135  H8  GM5 31 
GM5 H9  H9  H 0 1 N N N 41.352 41.369 93.931 7.246  0.239  2.227  H9  GM5 32 
GM5 H10 H10 H 0 1 N N N 45.935 37.571 88.477 0.520  1.523  0.579  H10 GM5 33 
GM5 H11 H11 H 0 1 N N N 45.897 31.910 84.557 -7.066 1.092  -0.310 H11 GM5 34 
GM5 H12 H12 H 0 1 N N N 47.591 30.834 86.545 -8.988 -0.138 -0.556 H12 GM5 35 
GM5 H13 H13 H 0 1 N N N 45.503 40.034 89.703 2.885  0.577  1.348  H13 GM5 36 
GM5 H14 H14 H 0 1 N N N 43.784 40.377 90.099 3.113  -1.189 1.342  H14 GM5 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 
GM5 C17 C12 DOUB Y N 1  
GM5 C17 C16 SING Y N 2  
GM5 C12 C13 SING Y N 3  
GM5 C16 C15 DOUB Y N 4  
GM5 N19 O20 SING N N 5  
GM5 N19 C18 SING N N 6  
GM5 C13 C18 SING N N 7  
GM5 C13 C14 DOUB Y N 8  
GM5 C18 O21 DOUB N N 9  
GM5 C15 C14 SING Y N 10 
GM5 C15 C10 SING N N 11 
GM5 C10 N9  SING Y N 12 
GM5 C10 C11 DOUB Y N 13 
GM5 N9  N8  DOUB Y N 14 
GM5 C11 N7  SING Y N 15 
GM5 N8  N7  SING Y N 16 
GM5 N7  C23 SING N N 17 
GM5 C23 S22 SING N N 18 
GM5 S22 C1  SING N N 19 
GM5 C6  C1  DOUB Y N 20 
GM5 C6  C5  SING Y N 21 
GM5 C1  C2  SING Y N 22 
GM5 C5  C4  DOUB Y N 23 
GM5 C2  C3  DOUB Y N 24 
GM5 C4  C3  SING Y N 25 
GM5 C6  H1  SING N N 26 
GM5 C5  H2  SING N N 27 
GM5 C4  H3  SING N N 28 
GM5 C2  H4  SING N N 29 
GM5 C12 H5  SING N N 30 
GM5 C14 H6  SING N N 31 
GM5 C16 H7  SING N N 32 
GM5 C17 H8  SING N N 33 
GM5 C3  H9  SING N N 34 
GM5 C11 H10 SING N N 35 
GM5 N19 H11 SING N N 36 
GM5 O20 H12 SING N N 37 
GM5 C23 H13 SING N N 38 
GM5 C23 H14 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 
GM5 InChI            InChI                1.03  "InChI=1S/C16H14N4O2S/c21-16(18-22)13-6-4-5-12(9-13)15-10-20(19-17-15)11-23-14-7-2-1-3-8-14/h1-10,22H,11H2,(H,18,21)" 
GM5 InChIKey         InChI                1.03  DORPIZJGSLWDIY-UHFFFAOYSA-N                                                                                           
GM5 SMILES_CANONICAL CACTVS               3.385 "ONC(=O)c1cccc(c1)c2cn(CSc3ccccc3)nn2"                                                                                
GM5 SMILES           CACTVS               3.385 "ONC(=O)c1cccc(c1)c2cn(CSc3ccccc3)nn2"                                                                                
GM5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)SCn2cc(nn2)c3cccc(c3)C(=O)NO"                                                                              
GM5 SMILES           "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)SCn2cc(nn2)c3cccc(c3)C(=O)NO"                                                                              
# 
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 
GM5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-oxidanyl-3-[1-(phenylsulfanylmethyl)-1,2,3-triazol-4-yl]benzamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
GM5 "Create component" 2018-09-28 EBI  
GM5 "Initial release"  2018-10-31 RCSB 
# 
