data_A6N
# 
_chem_comp.id                                    A6N 
_chem_comp.name                                  "4-[[4-[azanyl-bis(oxidanyl)-$l^{4}-sulfanyl]phenoxy]methyl]-1-phenyl-1,2,3-triazole" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H16 N4 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2016-07-20 
_chem_comp.pdbx_modified_date                    2017-06-16 
_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                        332.378 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A6N 
_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        5LJT 
_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 
A6N C1   C1  C 0 1 N N N -2.484 5.758  13.866 0.551  1.402  -0.061 C1   A6N 1  
A6N O2   O1  O 0 1 N N N -3.863 5.657  14.224 0.026  0.077  0.047  O2   A6N 2  
A6N C4   C2  C 0 1 Y N N -4.339 4.483  14.749 -1.327 -0.050 0.074  C4   A6N 3  
A6N C5   C3  C 0 1 Y N N -5.681 4.449  15.092 -1.905 -1.306 0.177  C5   A6N 4  
A6N C6   C4  C 0 1 Y N N -6.214 3.319  15.689 -3.280 -1.433 0.204  C6   A6N 5  
A6N C7   C5  C 0 1 Y N N -5.394 2.229  15.943 -4.081 -0.308 0.129  C7   A6N 6  
A6N C8   C6  C 0 1 Y N N -4.058 2.252  15.579 -3.507 0.946  0.026  C8   A6N 7  
A6N C9   C7  C 0 1 Y N N -3.533 3.378  14.972 -2.132 1.078  0.004  C9   A6N 8  
A6N C16  C8  C 0 1 Y N N -2.131 7.195  13.728 2.057  1.346  -0.076 C16  A6N 9  
A6N C17  C9  C 0 1 Y N N -2.246 8.023  12.652 2.826  0.234  -0.001 C17  A6N 10 
A6N N18  N1  N 0 1 Y N N -1.809 9.225  13.080 4.116  0.665  -0.051 N18  A6N 11 
A6N N19  N2  N 0 1 Y N N -1.423 9.152  14.377 4.106  1.949  -0.149 N19  A6N 12 
A6N N20  N3  N 0 1 Y N N -1.623 7.914  14.766 2.895  2.383  -0.171 N20  A6N 13 
A6N C21  C10 C 0 1 Y N N -1.749 10.464 12.376 5.258  -0.147 -0.004 C21  A6N 14 
A6N C22  C11 C 0 1 Y N N -1.917 11.660 13.063 6.522  0.425  -0.064 C22  A6N 15 
A6N C23  C12 C 0 1 Y N N -1.904 12.855 12.366 7.645  -0.378 -0.017 C23  A6N 16 
A6N C24  C13 C 0 1 Y N N -1.726 12.863 10.994 7.511  -1.750 0.090  C24  A6N 17 
A6N C25  C14 C 0 1 Y N N -1.554 11.671 10.314 6.254  -2.323 0.150  C25  A6N 18 
A6N C26  C15 C 0 1 Y N N -1.563 10.468 10.999 5.127  -1.525 0.109  C26  A6N 19 
A6N S1   S1  S 0 1 N N N -6.028 0.840  16.833 -5.883 -0.477 0.165  S1   A6N 20 
A6N O3   O2  O 0 1 N N N -7.450 0.863  16.679 -7.535 -0.632 0.198  O3   A6N 21 
A6N O4   O3  O 0 1 N N N -5.480 0.909  18.157 -5.876 -0.892 -1.442 O4   A6N 22 
A6N N5   N4  N 0 1 N N N -5.474 -0.489 16.136 -6.031 1.202  0.634  N5   A6N 23 
A6N H1   H1  H 0 1 N N N -1.864 5.298  14.649 0.195  1.860  -0.983 H1   A6N 24 
A6N H11  H2  H 0 1 N N N -2.311 5.241  12.911 0.218  1.995  0.791  H11  A6N 25 
A6N H5   H3  H 0 1 N N N -6.311 5.303  14.894 -1.280 -2.185 0.235  H5   A6N 26 
A6N H6   H4  H 0 1 N N N -7.260 3.286  15.955 -3.731 -2.411 0.284  H6   A6N 27 
A6N H8   H5  H 0 1 N N N -3.429 1.395  15.768 -4.135 1.823  -0.034 H8   A6N 28 
A6N H9   H6  H 0 1 N N N -2.496 3.396  14.672 -1.685 2.058  -0.071 H9   A6N 29 
A6N H17  H7  H 0 1 N N N -2.609 7.771  11.667 2.485  -0.787 0.081  H17  A6N 30 
A6N H22  H8  H 0 1 N N N -2.057 11.657 14.134 6.627  1.496  -0.148 H22  A6N 31 
A6N H23  H9  H 0 1 N N N -2.034 13.787 12.896 8.628  0.066  -0.064 H23  A6N 32 
A6N H24  H10 H 0 1 N N N -1.721 13.799 10.455 8.391  -2.376 0.127  H24  A6N 33 
A6N H25  H11 H 0 1 N N N -1.412 11.679 9.243  6.153  -3.395 0.233  H25  A6N 34 
A6N H26  H12 H 0 1 N N N -1.426 9.538  10.466 4.146  -1.972 0.161  H26  A6N 35 
A6N H2   H13 H 0 1 N N N -7.831 0.128  17.145 -7.930 -0.448 1.061  H2   A6N 36 
A6N H3   H14 H 0 1 N N N -5.798 0.176  18.671 -5.790 -1.842 -1.603 H3   A6N 37 
A6N HN5  H15 H 0 1 N N N -5.820 -1.291 16.623 -5.379 1.431  1.370  HN5  A6N 38 
A6N HN51 H16 H 0 0 N N N -5.781 -0.519 15.185 -5.908 1.812  -0.160 HN51 A6N 39 
# 
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 
A6N C1  O2   SING N N 1  
A6N C1  C16  SING N N 2  
A6N O2  C4   SING N N 3  
A6N C4  C5   DOUB Y N 4  
A6N C4  C9   SING Y N 5  
A6N C5  C6   SING Y N 6  
A6N C6  C7   DOUB Y N 7  
A6N C7  C8   SING Y N 8  
A6N C7  S1   SING N N 9  
A6N C8  C9   DOUB Y N 10 
A6N C16 C17  DOUB Y N 11 
A6N C16 N20  SING Y N 12 
A6N C17 N18  SING Y N 13 
A6N N18 N19  SING Y N 14 
A6N N18 C21  SING N N 15 
A6N N19 N20  DOUB Y N 16 
A6N C21 C22  DOUB Y N 17 
A6N C21 C26  SING Y N 18 
A6N C22 C23  SING Y N 19 
A6N C23 C24  DOUB Y N 20 
A6N C24 C25  SING Y N 21 
A6N C25 C26  DOUB Y N 22 
A6N S1  O3   SING N N 23 
A6N S1  O4   SING N N 24 
A6N S1  N5   SING N N 25 
A6N C1  H1   SING N N 26 
A6N C1  H11  SING N N 27 
A6N C5  H5   SING N N 28 
A6N C6  H6   SING N N 29 
A6N C8  H8   SING N N 30 
A6N C9  H9   SING N N 31 
A6N C17 H17  SING N N 32 
A6N C22 H22  SING N N 33 
A6N C23 H23  SING N N 34 
A6N C24 H24  SING N N 35 
A6N C25 H25  SING N N 36 
A6N C26 H26  SING N N 37 
A6N O3  H2   SING N N 38 
A6N O4  H3   SING N N 39 
A6N N5  HN5  SING N N 40 
A6N N5  HN51 SING N N 41 
# 
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 
A6N InChI            InChI                1.03  "InChI=1S/C15H16N4O3S/c16-23(20,21)15-8-6-14(7-9-15)22-11-12-10-19(18-17-12)13-4-2-1-3-5-13/h1-10,20-21H,11,16H2" 
A6N InChIKey         InChI                1.03  CAKKFQLFMKZHOH-UHFFFAOYSA-N                                                                                       
A6N SMILES_CANONICAL CACTVS               3.385 "N[S](O)(O)c1ccc(OCc2cn(nn2)c3ccccc3)cc1"                                                                         
A6N SMILES           CACTVS               3.385 "N[S](O)(O)c1ccc(OCc2cn(nn2)c3ccccc3)cc1"                                                                         
A6N SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "c1ccc(cc1)n2cc(nn2)COc3ccc(cc3)S(N)(O)O"                                                                         
A6N SMILES           "OpenEye OEToolkits" 2.0.5 "c1ccc(cc1)n2cc(nn2)COc3ccc(cc3)S(N)(O)O"                                                                         
# 
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 
A6N "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "4-[[4-[azanyl-bis(oxidanyl)-$l^{4}-sulfanyl]phenoxy]methyl]-1-phenyl-1,2,3-triazole" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A6N "Create component" 2016-07-20 EBI  
A6N "Initial release"  2017-06-21 RCSB 
# 
