data_UTN
# 
_chem_comp.id                                    UTN 
_chem_comp.name                                  "4-[2,4-bis(oxidanylidene)-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-methoxy-2-(2-methylphenoxy)benzenecarbonitrile" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H14 F3 N3 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "4-[2,4-bis(oxidanylidene)-6-(trifluoromethyl)-1~{H}-pyrimidin-3-yl]-5-methoxy-2-(2-methylphenoxy)benzenecarbonitrile" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2021-03-17 
_chem_comp.pdbx_modified_date                    2022-10-28 
_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                        417.338 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     UTN 
_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        7NWM 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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 
UTN N3  N1  N 0 1 N N N 41.254 -1.739 11.288 1.456  -0.316 -0.148 N3  UTN 1  
UTN C4  C1  C 0 1 Y N N 41.139 -3.077 11.599 0.140  -0.791 -0.159 C4  UTN 2  
UTN C5  C2  C 0 1 Y N N 42.156 -3.944 11.209 -0.143 -2.068 0.330  C5  UTN 3  
UTN C7  C3  C 0 1 Y N N 42.039 -5.296 11.538 -1.439 -2.541 0.322  C7  UTN 4  
UTN C8  C4  C 0 1 Y N N 40.918 -5.740 12.241 -2.472 -1.740 -0.177 C8  UTN 5  
UTN C13 C5  C 0 1 Y N N 37.632 -4.704 13.275 -3.884 1.083  -0.271 C13 UTN 6  
UTN C15 C6  C 0 1 Y N N 35.713 -3.872 12.076 -5.698 2.579  0.196  C15 UTN 7  
UTN C17 C7  C 0 1 Y N N 35.871 -3.544 14.454 -4.222 1.900  1.957  C17 UTN 8  
UTN C20 C8  C 0 1 Y N N 40.025 -3.507 12.318 -0.881 0.010  -0.650 C20 UTN 9  
UTN C21 C9  C 0 1 N N N 41.939 -0.929 12.181 1.918  0.352  0.925  C21 UTN 10 
UTN C24 C10 C 0 1 N N N 41.516 0.975  10.742 4.023  0.622  -0.102 C24 UTN 11 
UTN C19 C11 C 0 1 N N N 37.483 -5.072 10.752 -5.403 1.758  -2.149 C19 UTN 12 
UTN C14 C12 C 0 1 Y N N 36.931 -4.545 12.079 -4.985 1.809  -0.702 C14 UTN 13 
UTN C16 C13 C 0 1 Y N N 35.180 -3.370 13.258 -5.315 2.627  1.524  C16 UTN 14 
UTN C18 C14 C 0 1 Y N N 37.094 -4.208 14.463 -3.506 1.128  1.063  C18 UTN 15 
UTN O12 O1  O 0 1 N N N 38.830 -5.359 13.333 -3.181 0.325  -1.153 O12 UTN 16 
UTN C11 C15 C 0 1 Y N N 39.903 -4.859 12.634 -2.184 -0.458 -0.667 C11 UTN 17 
UTN C9  C16 C 0 1 N N N 40.808 -7.124 12.574 -3.818 -2.227 -0.188 C9  UTN 18 
UTN N10 N2  N 0 1 N N N 40.696 -8.217 12.848 -4.886 -2.614 -0.197 N10 UTN 19 
UTN O6  O2  O 0 1 N N N 43.221 -3.421 10.518 0.861  -2.847 0.815  O6  UTN 20 
UTN C30 C17 C 0 1 N N N 44.217 -4.327 9.986  0.501  -4.142 1.299  C30 UTN 21 
UTN C2  C18 C 0 1 N N N 40.695 -1.206 10.118 2.257  -0.535 -1.210 C2  UTN 22 
UTN O1  O3  O 0 1 N N N 40.090 -1.932 9.329  1.840  -1.143 -2.179 O1  UTN 23 
UTN C29 C19 C 0 1 N N N 40.832 0.153  9.848  3.586  -0.050 -1.189 C29 UTN 24 
UTN C25 C20 C 0 1 N N N 41.705 2.488  10.495 5.434  1.149  -0.054 C25 UTN 25 
UTN F27 F1  F 0 1 N N N 41.124 2.850  9.358  5.408  2.539  0.102  F27 UTN 26 
UTN F28 F2  F 0 1 N N N 43.014 2.732  10.439 6.111  0.572  1.026  F28 UTN 27 
UTN F26 F3  F 0 1 N N N 41.177 3.209  11.485 6.094  0.826  -1.245 F26 UTN 28 
UTN N23 N3  N 0 1 N N N 42.061 0.422  11.897 3.180  0.818  0.958  N23 UTN 29 
UTN O22 O4  O 0 1 N N N 42.424 -1.400 13.212 1.186  0.537  1.878  O22 UTN 30 
UTN H1  H1  H 0 1 N N N 42.811 -5.994 11.250 -1.657 -3.530 0.700  H1  UTN 31 
UTN H2  H2  H 0 1 N N N 35.177 -3.738 11.148 -6.555 3.145  -0.139 H2  UTN 32 
UTN H3  H3  H 0 1 N N N 35.457 -3.163 15.376 -3.928 1.935  2.996  H3  UTN 33 
UTN H4  H4  H 0 1 N N N 39.267 -2.802 12.626 -0.658 0.999  -1.023 H4  UTN 34 
UTN H5  H5  H 0 1 N N N 38.104 -4.297 10.279 -4.894 2.548  -2.702 H5  UTN 35 
UTN H6  H6  H 0 1 N N N 38.094 -5.967 10.939 -5.135 0.789  -2.571 H6  UTN 36 
UTN H7  H7  H 0 1 N N N 36.648 -5.331 10.085 -6.481 1.900  -2.222 H7  UTN 37 
UTN H8  H8  H 0 1 N N N 34.235 -2.848 13.248 -5.873 3.230  2.224  H8  UTN 38 
UTN H9  H9  H 0 1 N N N 37.628 -4.340 15.392 -2.652 0.560  1.402  H9  UTN 39 
UTN H10 H10 H 0 1 N N N 44.996 -3.751 9.465  -0.212 -4.040 2.118  H10 UTN 40 
UTN H11 H11 H 0 1 N N N 44.672 -4.897 10.810 0.047  -4.718 0.493  H11 UTN 41 
UTN H12 H12 H 0 1 N N N 43.740 -5.022 9.279  1.393  -4.658 1.656  H12 UTN 42 
UTN H13 H13 H 0 1 N N N 40.408 0.570  8.946  4.243  -0.215 -2.030 H13 UTN 43 
UTN H14 H14 H 0 1 N N N 42.552 1.013  12.537 3.493  1.301  1.739  H14 UTN 44 
# 
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 
UTN O1  C2  DOUB N N 1  
UTN F27 C25 SING N N 2  
UTN C29 C2  SING N N 3  
UTN C29 C24 DOUB N N 4  
UTN C30 O6  SING N N 5  
UTN C2  N3  SING N N 6  
UTN F28 C25 SING N N 7  
UTN C25 C24 SING N N 8  
UTN C25 F26 SING N N 9  
UTN O6  C5  SING N N 10 
UTN C24 N23 SING N N 11 
UTN C19 C14 SING N N 12 
UTN C5  C7  DOUB Y N 13 
UTN C5  C4  SING Y N 14 
UTN N3  C4  SING N N 15 
UTN N3  C21 SING N N 16 
UTN C7  C8  SING Y N 17 
UTN C4  C20 DOUB Y N 18 
UTN N23 C21 SING N N 19 
UTN C15 C14 DOUB Y N 20 
UTN C15 C16 SING Y N 21 
UTN C14 C13 SING Y N 22 
UTN C21 O22 DOUB N N 23 
UTN C8  C9  SING N N 24 
UTN C8  C11 DOUB Y N 25 
UTN C20 C11 SING Y N 26 
UTN C9  N10 TRIP N N 27 
UTN C11 O12 SING N N 28 
UTN C16 C17 DOUB Y N 29 
UTN C13 O12 SING N N 30 
UTN C13 C18 DOUB Y N 31 
UTN C17 C18 SING Y N 32 
UTN C7  H1  SING N N 33 
UTN C15 H2  SING N N 34 
UTN C17 H3  SING N N 35 
UTN C20 H4  SING N N 36 
UTN C19 H5  SING N N 37 
UTN C19 H6  SING N N 38 
UTN C19 H7  SING N N 39 
UTN C16 H8  SING N N 40 
UTN C18 H9  SING N N 41 
UTN C30 H10 SING N N 42 
UTN C30 H11 SING N N 43 
UTN C30 H12 SING N N 44 
UTN C29 H13 SING N N 45 
UTN N23 H14 SING N N 46 
# 
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 
UTN InChI            InChI                1.03  "InChI=1S/C20H14F3N3O4/c1-11-5-3-4-6-14(11)30-15-8-13(16(29-2)7-12(15)10-24)26-18(27)9-17(20(21,22)23)25-19(26)28/h3-9H,1-2H3,(H,25,28)" 
UTN InChIKey         InChI                1.03  GSEHYSQYWAECFH-UHFFFAOYSA-N                                                                                                              
UTN SMILES_CANONICAL CACTVS               3.385 "COc1cc(C#N)c(Oc2ccccc2C)cc1N3C(=O)NC(=CC3=O)C(F)(F)F"                                                                                   
UTN SMILES           CACTVS               3.385 "COc1cc(C#N)c(Oc2ccccc2C)cc1N3C(=O)NC(=CC3=O)C(F)(F)F"                                                                                   
UTN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1ccccc1Oc2cc(c(cc2C#N)OC)N3C(=O)C=C(NC3=O)C(F)(F)F"                                                                                   
UTN SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1ccccc1Oc2cc(c(cc2C#N)OC)N3C(=O)C=C(NC3=O)C(F)(F)F"                                                                                   
# 
_pdbx_chem_comp_identifier.comp_id           UTN 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "4-[2,4-bis(oxidanylidene)-6-(trifluoromethyl)-1~{H}-pyrimidin-3-yl]-5-methoxy-2-(2-methylphenoxy)benzenecarbonitrile" 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      UTN 
_pdbx_chem_comp_synonyms.name         "4-[2,4-bis(oxidanylidene)-6-(trifluoromethyl)-1~{H}-pyrimidin-3-yl]-5-methoxy-2-(2-methylphenoxy)benzenecarbonitrile" 
_pdbx_chem_comp_synonyms.provenance   PDB 
_pdbx_chem_comp_synonyms.type         ? 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
UTN "Create component" 2021-03-17 PDBE 
UTN "Initial release"  2022-11-02 RCSB 
# 
