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 
# 
