data_CJ2
# 
_chem_comp.id                                    CJ2 
_chem_comp.name                                  "3-[(4-methoxyphenyl)methyl]-5-oxidanyl-~{N}-[3-(trifluoromethyl)phenyl]-1,2,3-triazole-4-carboxamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H15 F3 N4 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-11-27 
_chem_comp.pdbx_modified_date                    2018-03-29 
_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                        392.332 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CJ2 
_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        6F2U 
_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 
CJ2 C10 C1  C 0 1 Y N N -68.975 -71.701 -102.063 -5.025 -1.131 1.484  C10 CJ2 1  
CJ2 C11 C2  C 0 1 Y N N -68.419 -73.525 -100.607 -4.716 -1.933 -0.759 C11 CJ2 2  
CJ2 C14 C3  C 0 1 N N N -67.038 -70.158 -100.882 -7.155 -3.100 -0.755 C14 CJ2 3  
CJ2 C16 C4  C 0 1 N N N -69.811 -77.330 -102.037 0.688  2.070  0.105  C16 CJ2 4  
CJ2 C20 C5  C 0 1 Y N N -69.444 -79.477 -99.835  3.347  1.551  0.977  C20 CJ2 5  
CJ2 C22 C6  C 0 1 Y N N -69.411 -80.010 -98.554  4.703  1.311  1.082  C22 CJ2 6  
CJ2 C23 C7  C 0 1 Y N N -67.684 -78.443 -97.926  4.402  -0.857 0.106  C23 CJ2 7  
CJ2 C24 C8  C 0 1 Y N N -68.534 -79.496 -97.610  5.230  0.109  0.647  C24 CJ2 8  
CJ2 C25 C9  C 0 1 N N N -66.701 -77.856 -96.907  4.981  -2.166 -0.367 C25 CJ2 9  
CJ2 C01 C10 C 0 1 Y N N -69.024 -77.146 -104.571 -1.329 3.482  -0.591 C01 CJ2 10 
CJ2 C02 C11 C 0 1 Y N N -69.755 -76.699 -103.424 -0.731 2.297  -0.186 C02 CJ2 11 
CJ2 C06 C12 C 0 1 N N N -71.183 -74.726 -102.978 -1.625 -0.027 0.271  C06 CJ2 12 
CJ2 C07 C13 C 0 1 Y N N -70.147 -73.808 -102.287 -2.990 -0.664 0.311  C07 CJ2 13 
CJ2 C08 C14 C 0 1 Y N N -69.929 -72.497 -102.703 -3.771 -0.552 1.447  C08 CJ2 14 
CJ2 C09 C15 C 0 1 Y N N -69.374 -74.304 -101.243 -3.465 -1.348 -0.793 C09 CJ2 15 
CJ2 C12 C16 C 0 1 Y N N -68.217 -72.212 -101.013 -5.500 -1.826 0.381  C12 CJ2 16 
CJ2 C19 C17 C 0 1 Y N N -68.595 -78.425 -100.146 2.512  0.581  0.438  C19 CJ2 17 
CJ2 C21 C18 C 0 1 Y N N -67.725 -77.910 -99.197  3.044  -0.628 0.007  C21 CJ2 18 
CJ2 F26 F1  F 0 1 N N N -65.691 -78.742 -96.673  6.364  -2.168 -0.155 F26 CJ2 19 
CJ2 F27 F2  F 0 1 N N N -66.141 -76.703 -97.394  4.398  -3.218 0.348  F27 CJ2 20 
CJ2 F28 F3  F 0 1 N N N -67.351 -77.614 -95.731  4.718  -2.327 -1.731 F28 CJ2 21 
CJ2 N03 N1  N 0 1 Y N N -69.260 -76.262 -105.553 -2.630 3.210  -0.734 N03 CJ2 22 
CJ2 N04 N2  N 0 1 Y N N -70.362 -75.580 -103.815 -1.755 1.380  -0.116 N04 CJ2 23 
CJ2 N05 N3  N 0 1 Y N N -70.058 -75.333 -105.069 -2.845 1.976  -0.449 N05 CJ2 24 
CJ2 N18 N4  N 0 1 N N N -68.586 -77.826 -101.472 1.138  0.820  0.329  N18 CJ2 25 
CJ2 O13 O1  O 0 1 N N N -67.244 -71.440 -100.348 -6.731 -2.401 0.417  O13 CJ2 26 
CJ2 O15 O2  O 0 1 N N N -68.216 -78.273 -104.669 -0.718 4.676  -0.796 O15 CJ2 27 
CJ2 O17 O3  O 0 1 N N N -70.825 -77.394 -101.428 1.459  3.011  0.143  O17 CJ2 28 
CJ2 H1  H1  H 0 1 N N N -68.825 -70.681 -102.386 -5.633 -1.046 2.372  H1  CJ2 29 
CJ2 H2  H2  H 0 1 N N N -67.834 -73.938 -99.798  -5.084 -2.473 -1.619 H2  CJ2 30 
CJ2 H3  H3  H 0 1 N N N -66.265 -69.637 -100.298 -8.152 -3.509 -0.593 H3  CJ2 31 
CJ2 H4  H4  H 0 1 N N N -66.710 -70.245 -101.928 -7.178 -2.412 -1.600 H4  CJ2 32 
CJ2 H5  H5  H 0 1 N N N -67.977 -69.587 -100.838 -6.459 -3.911 -0.966 H5  CJ2 33 
CJ2 H6  H6  H 0 1 N N N -70.120 -79.875 -100.578 2.936  2.490  1.317  H6  CJ2 34 
CJ2 H7  H7  H 0 1 N N N -70.069 -80.826 -98.292  5.352  2.063  1.505  H7  CJ2 35 
CJ2 H8  H8  H 0 1 N N N -68.512 -79.920 -96.617  6.291  -0.076 0.731  H8  CJ2 36 
CJ2 H10 H10 H 0 1 N N N -71.888 -74.139 -103.585 -1.165 -0.092 1.257  H10 CJ2 37 
CJ2 H11 H11 H 0 1 N N N -71.741 -75.318 -102.238 -1.002 -0.548 -0.456 H11 CJ2 38 
CJ2 H12 H12 H 0 1 N N N -70.501 -72.093 -103.525 -3.401 -0.011 2.305  H12 CJ2 39 
CJ2 H13 H13 H 0 1 N N N -69.521 -75.324 -100.919 -2.858 -1.424 -1.683 H13 CJ2 40 
CJ2 H14 H14 H 0 1 N N N -67.076 -77.086 -99.455  2.397  -1.384 -0.413 H14 CJ2 41 
CJ2 H15 H15 H 0 1 N N N -67.732 -77.760 -101.988 0.510  0.086  0.416  H15 CJ2 42 
CJ2 H9  H9  H 0 1 N N N -67.851 -78.326 -105.544 -0.399 4.805  -1.699 H9  CJ2 43 
# 
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 
CJ2 N03 N05 DOUB Y N 1  
CJ2 N03 C01 SING Y N 2  
CJ2 N05 N04 SING Y N 3  
CJ2 O15 C01 SING N N 4  
CJ2 C01 C02 DOUB Y N 5  
CJ2 N04 C02 SING Y N 6  
CJ2 N04 C06 SING N N 7  
CJ2 C02 C16 SING N N 8  
CJ2 C06 C07 SING N N 9  
CJ2 C08 C07 DOUB Y N 10 
CJ2 C08 C10 SING Y N 11 
CJ2 C07 C09 SING Y N 12 
CJ2 C10 C12 DOUB Y N 13 
CJ2 C16 N18 SING N N 14 
CJ2 C16 O17 DOUB N N 15 
CJ2 N18 C19 SING N N 16 
CJ2 C09 C11 DOUB Y N 17 
CJ2 C12 C11 SING Y N 18 
CJ2 C12 O13 SING N N 19 
CJ2 C14 O13 SING N N 20 
CJ2 C19 C20 DOUB Y N 21 
CJ2 C19 C21 SING Y N 22 
CJ2 C20 C22 SING Y N 23 
CJ2 C21 C23 DOUB Y N 24 
CJ2 C22 C24 DOUB Y N 25 
CJ2 C23 C24 SING Y N 26 
CJ2 C23 C25 SING N N 27 
CJ2 F27 C25 SING N N 28 
CJ2 C25 F26 SING N N 29 
CJ2 C25 F28 SING N N 30 
CJ2 C10 H1  SING N N 31 
CJ2 C11 H2  SING N N 32 
CJ2 C14 H3  SING N N 33 
CJ2 C14 H4  SING N N 34 
CJ2 C14 H5  SING N N 35 
CJ2 C20 H6  SING N N 36 
CJ2 C22 H7  SING N N 37 
CJ2 C24 H8  SING N N 38 
CJ2 C06 H10 SING N N 39 
CJ2 C06 H11 SING N N 40 
CJ2 C08 H12 SING N N 41 
CJ2 C09 H13 SING N N 42 
CJ2 C21 H14 SING N N 43 
CJ2 N18 H15 SING N N 44 
CJ2 O15 H9  SING N N 45 
# 
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 
CJ2 InChI            InChI                1.03  "InChI=1S/C18H15F3N4O3/c1-28-14-7-5-11(6-8-14)10-25-15(17(27)23-24-25)16(26)22-13-4-2-3-12(9-13)18(19,20)21/h2-9,27H,10H2,1H3,(H,22,26)" 
CJ2 InChIKey         InChI                1.03  IMCLZLUHJZCWCW-UHFFFAOYSA-N                                                                                                              
CJ2 SMILES_CANONICAL CACTVS               3.385 "COc1ccc(Cn2nnc(O)c2C(=O)Nc3cccc(c3)C(F)(F)F)cc1"                                                                                        
CJ2 SMILES           CACTVS               3.385 "COc1ccc(Cn2nnc(O)c2C(=O)Nc3cccc(c3)C(F)(F)F)cc1"                                                                                        
CJ2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COc1ccc(cc1)Cn2c(c(nn2)O)C(=O)Nc3cccc(c3)C(F)(F)F"                                                                                      
CJ2 SMILES           "OpenEye OEToolkits" 2.0.6 "COc1ccc(cc1)Cn2c(c(nn2)O)C(=O)Nc3cccc(c3)C(F)(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 
CJ2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-[(4-methoxyphenyl)methyl]-5-oxidanyl-~{N}-[3-(trifluoromethyl)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 
CJ2 "Create component"   2017-11-27 EBI  
CJ2 "Other modification" 2017-12-21 EBI  
CJ2 "Initial release"    2018-04-04 RCSB 
# 
