data_HYT # _chem_comp.id HYT _chem_comp.name "2-methyl-5-oxidanyl-~{N}-[2,3,5,6-tetrakis(fluoranyl)-4-phenyl-phenyl]-1,2,3-triazole-4-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H10 F4 N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-01-16 _chem_comp.pdbx_modified_date 2017-03-03 _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 366.270 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HYT _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 5MUT _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 HYT C01 C1 C 0 1 Y N N 34.441 15.676 3.377 -3.852 0.064 -0.179 C01 HYT 1 HYT C02 C2 C 0 1 N N N 34.242 14.341 2.682 -2.390 0.177 -0.345 C02 HYT 2 HYT N03 N1 N 0 1 N N N 33.581 13.393 3.515 -1.573 -0.050 0.703 N03 HYT 3 HYT O05 O1 O 0 1 N N N 34.492 14.142 1.509 -1.922 0.477 -1.427 O05 HYT 4 HYT C06 C3 C 0 1 Y N N 34.243 15.953 4.778 -4.820 0.274 -1.182 C06 HYT 5 HYT O07 O2 O 0 1 N N N 33.900 15.054 5.765 -4.589 0.615 -2.476 O07 HYT 6 HYT N08 N2 N 0 1 Y N N 34.455 17.231 4.956 -5.992 0.072 -0.618 N08 HYT 7 HYT N09 N3 N 0 1 Y N N 34.735 17.763 3.762 -5.754 -0.259 0.722 N09 HYT 8 HYT C10 C4 C 0 1 N N N 35.018 19.168 3.554 -6.784 -0.565 1.719 C10 HYT 9 HYT N14 N4 N 0 1 Y N N 34.749 16.847 2.823 -4.485 -0.257 0.935 N14 HYT 10 HYT C15 C5 C 0 1 Y N N 32.392 9.585 2.190 2.568 -0.035 0.163 C15 HYT 11 HYT C16 C6 C 0 1 Y N N 32.003 10.694 1.456 1.904 1.141 0.517 C16 HYT 12 HYT F17 F1 F 0 1 N N N 31.253 10.573 0.341 2.601 2.286 0.685 F17 HYT 13 HYT C18 C7 C 0 1 Y N N 32.374 11.958 1.912 0.533 1.133 0.695 C18 HYT 14 HYT F19 F2 F 0 1 N N N 31.994 13.028 1.213 -0.109 2.271 1.037 F19 HYT 15 HYT C20 C8 C 0 1 Y N N 33.177 12.104 3.034 -0.185 -0.045 0.522 C20 HYT 16 HYT C21 C9 C 0 1 Y N N 33.542 11.003 3.746 0.473 -1.219 0.169 C21 HYT 17 HYT F22 F3 F 0 1 N N N 34.299 11.151 4.822 -0.228 -2.361 0.001 F22 HYT 18 HYT C23 C10 C 0 1 Y N N 33.181 9.757 3.330 1.844 -1.217 -0.010 C23 HYT 19 HYT F24 F4 F 0 1 N N N 33.632 8.742 4.097 2.483 -2.356 -0.353 F24 HYT 20 HYT C25 C11 C 0 1 Y N N 31.613 5.607 0.862 6.781 -0.015 -0.403 C25 HYT 21 HYT C27 C12 C 0 1 Y N N 32.207 6.514 0.020 5.969 0.717 -1.250 C27 HYT 22 HYT C29 C13 C 0 1 Y N N 32.444 7.803 0.443 4.600 0.714 -1.072 C29 HYT 23 HYT C31 C14 C 0 1 Y N N 32.064 8.178 1.733 4.037 -0.029 -0.035 C31 HYT 24 HYT C32 C15 C 0 1 Y N N 31.450 7.271 2.583 4.861 -0.764 0.816 C32 HYT 25 HYT C34 C16 C 0 1 Y N N 31.238 6.001 2.120 6.228 -0.754 0.627 C34 HYT 26 HYT H1 H1 H 0 1 N N N 33.392 13.635 4.467 -1.947 -0.218 1.582 H1 HYT 27 HYT H3 H3 H 0 1 N N N 35.245 19.344 2.492 -6.991 -1.635 1.711 H3 HYT 28 HYT H4 H4 H 0 1 N N N 34.142 19.765 3.845 -6.432 -0.270 2.707 H4 HYT 29 HYT H5 H5 H 0 1 N N N 35.883 19.462 4.167 -7.695 -0.017 1.479 H5 HYT 30 HYT H6 H6 H 0 1 N N N 31.443 4.592 0.536 7.851 -0.014 -0.550 H6 HYT 31 HYT H7 H7 H 0 1 N N N 32.490 6.215 -0.979 6.406 1.291 -2.053 H7 HYT 32 HYT H8 H8 H 0 1 N N N 32.918 8.516 -0.216 3.967 1.286 -1.733 H8 HYT 33 HYT H9 H9 H 0 1 N N N 31.148 7.558 3.580 4.430 -1.342 1.620 H9 HYT 34 HYT H10 H10 H 0 1 N N N 30.758 5.283 2.769 6.867 -1.327 1.283 H10 HYT 35 HYT H11 H11 H 0 1 N N N 33.841 15.506 6.599 -4.481 -0.141 -3.069 H11 HYT 36 # 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 HYT C27 C29 DOUB Y N 1 HYT C27 C25 SING Y N 2 HYT F17 C16 SING N N 3 HYT C29 C31 SING Y N 4 HYT C25 C34 DOUB Y N 5 HYT F19 C18 SING N N 6 HYT C16 C18 DOUB Y N 7 HYT C16 C15 SING Y N 8 HYT O05 C02 DOUB N N 9 HYT C31 C15 SING N N 10 HYT C31 C32 DOUB Y N 11 HYT C18 C20 SING Y N 12 HYT C34 C32 SING Y N 13 HYT C15 C23 DOUB Y N 14 HYT C02 C01 SING N N 15 HYT C02 N03 SING N N 16 HYT N14 C01 DOUB Y N 17 HYT N14 N09 SING Y N 18 HYT C20 N03 SING N N 19 HYT C20 C21 DOUB Y N 20 HYT C23 C21 SING Y N 21 HYT C23 F24 SING N N 22 HYT C01 C06 SING Y N 23 HYT C10 N09 SING N N 24 HYT C21 F22 SING N N 25 HYT N09 N08 SING Y N 26 HYT C06 N08 DOUB Y N 27 HYT C06 O07 SING N N 28 HYT N03 H1 SING N N 29 HYT C10 H3 SING N N 30 HYT C10 H4 SING N N 31 HYT C10 H5 SING N N 32 HYT C25 H6 SING N N 33 HYT C27 H7 SING N N 34 HYT C29 H8 SING N N 35 HYT C32 H9 SING N N 36 HYT C34 H10 SING N N 37 HYT O07 H11 SING N N 38 # 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 HYT InChI InChI 1.03 "InChI=1S/C16H10F4N4O2/c1-24-22-14(16(26)23-24)15(25)21-13-11(19)9(17)8(10(18)12(13)20)7-5-3-2-4-6-7/h2-6H,1H3,(H,21,25)(H,23,26)" HYT InChIKey InChI 1.03 NRGHNOMCGATBLG-UHFFFAOYSA-N HYT SMILES_CANONICAL CACTVS 3.385 "Cn1nc(O)c(n1)C(=O)Nc2c(F)c(F)c(c(F)c2F)c3ccccc3" HYT SMILES CACTVS 3.385 "Cn1nc(O)c(n1)C(=O)Nc2c(F)c(F)c(c(F)c2F)c3ccccc3" HYT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cn1nc(c(n1)O)C(=O)Nc2c(c(c(c(c2F)F)c3ccccc3)F)F" HYT SMILES "OpenEye OEToolkits" 2.0.6 "Cn1nc(c(n1)O)C(=O)Nc2c(c(c(c(c2F)F)c3ccccc3)F)F" # 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 HYT "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-methyl-5-oxidanyl-~{N}-[2,3,5,6-tetrakis(fluoranyl)-4-phenyl-phenyl]-1,2,3-triazole-4-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HYT "Create component" 2017-01-16 EBI HYT "Modify formula" 2017-01-16 EBI HYT "Initial release" 2017-03-08 RCSB #