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 #