data_EQY
# 
_chem_comp.id                                    EQY 
_chem_comp.name                                  "methyl 7-(3,5-difluorophenyl)-5-(pyridin-3-yl)[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H11 F2 N5 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2018-01-29 
_chem_comp.pdbx_modified_date                    2018-05-25 
_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                        367.309 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     EQY 
_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        6C99 
_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 
EQY C10 C1  C 0 1 Y N N -8.155 -11.833 161.776 1.092  4.245  0.403  C10 EQY 1  
EQY C13 C2  C 0 1 Y N N -4.537 -11.612 161.702 0.667  0.756  0.084  C13 EQY 2  
EQY C23 C3  C 0 1 Y N N -3.598 -13.700 165.791 -3.751 -0.241 1.130  C23 EQY 3  
EQY C27 C4  C 0 1 Y N N -3.061 -15.484 164.238 -3.718 -0.008 -1.265 C27 EQY 4  
EQY C25 C5  C 0 1 Y N N -2.411 -15.674 166.453 -5.524 -1.029 -0.262 C25 EQY 5  
EQY C24 C6  C 0 1 Y N N -2.968 -14.445 166.774 -4.982 -0.859 0.999  C24 EQY 6  
EQY C01 C7  C 0 1 N N N -0.078 -12.695 163.341 -1.754 -3.465 -0.340 C01 EQY 7  
EQY C03 C8  C 0 1 N N N -2.348 -12.180 162.717 -0.592 -1.389 -0.128 C03 EQY 8  
EQY C05 C9  C 0 1 Y N N -3.743 -12.442 162.688 -0.550 0.075  0.002  C05 EQY 9  
EQY C06 C10 C 0 1 Y N N -4.314 -13.464 163.408 -1.784 0.864  0.052  C06 EQY 10 
EQY C08 C11 C 0 1 Y N N -6.496 -12.789 162.727 -0.530 2.806  0.252  C08 EQY 11 
EQY C14 C12 C 0 1 Y N N -4.191 -11.981 160.255 1.945  0.021  0.040  C14 EQY 12 
EQY C15 C13 C 0 1 Y N N -4.270 -13.298 159.828 2.826  0.209  -1.028 C15 EQY 13 
EQY C16 C14 C 0 1 Y N N -3.969 -13.622 158.501 4.022  -0.483 -1.063 C16 EQY 14 
EQY C18 C15 C 0 1 Y N N -3.591 -12.634 157.614 4.348  -1.361 -0.043 C18 EQY 15 
EQY C19 C16 C 0 1 Y N N -3.513 -11.328 158.034 3.478  -1.552 1.019  C19 EQY 16 
EQY C21 C17 C 0 1 Y N N -3.811 -11.003 159.357 2.282  -0.862 1.069  C21 EQY 17 
EQY C22 C18 C 0 1 Y N N -3.631 -14.223 164.477 -3.102 0.196  -0.030 C22 EQY 18 
EQY F17 F1  F 0 1 N N N -4.033 -14.896 158.051 4.874  -0.302 -2.095 F17 EQY 19 
EQY F20 F2  F 0 1 N N N -3.137 -10.375 157.157 3.803  -2.411 2.010  F20 EQY 20 
EQY N07 N1  N 0 1 Y N N -5.689 -13.587 163.502 -1.708 2.178  0.170  N07 EQY 21 
EQY N09 N2  N 0 1 Y N N -7.799 -12.769 162.651 -0.226 4.095  0.367  N09 EQY 22 
EQY N11 N3  N 0 1 Y N N -7.074 -11.277 161.277 1.671  3.073  0.308  N11 EQY 23 
EQY N12 N4  N 0 1 Y N N -5.975 -11.857 161.891 0.650  2.118  0.205  N12 EQY 24 
EQY N26 N5  N 0 1 Y N N -2.472 -16.157 165.215 -4.891 -0.602 -1.338 N26 EQY 25 
EQY O02 O1  O 0 1 N N N -1.475 -13.025 163.294 -1.774 -2.036 -0.080 O02 EQY 26 
EQY O04 O2  O 0 1 N N N -1.932 -11.167 162.178 0.438  -2.015 -0.280 O04 EQY 27 
EQY H1  H1  H 0 1 N N N -9.170 -11.572 161.517 1.609  5.189  0.492  H1  EQY 28 
EQY H2  H2  H 0 1 N N N -4.051 -12.747 166.021 -3.305 -0.095 2.102  H2  EQY 29 
EQY H3  H3  H 0 1 N N N -3.103 -15.910 163.246 -3.229 0.324  -2.169 H3  EQY 30 
EQY H4  H4  H 0 1 N N N -1.918 -16.250 167.223 -6.484 -1.512 -0.368 H4  EQY 31 
EQY H5  H5  H 0 1 N N N -2.911 -14.071 167.785 -5.515 -1.206 1.873  H5  EQY 32 
EQY H6  H6  H 0 1 N N N 0.473  -13.501 163.847 -2.767 -3.861 -0.270 H6  EQY 33 
EQY H7  H7  H 0 1 N N N 0.305  -12.576 162.317 -1.361 -3.647 -1.340 H7  EQY 34 
EQY H8  H8  H 0 1 N N N 0.058  -11.754 163.895 -1.119 -3.959 0.395  H8  EQY 35 
EQY H9  H9  H 0 1 N N N -4.564 -14.073 160.520 2.573  0.893  -1.824 H9  EQY 36 
EQY H10 H10 H 0 1 N N N -3.357 -12.887 156.591 5.281  -1.903 -0.077 H10 EQY 37 
EQY H11 H11 H 0 1 N N N -3.744 -9.976  159.683 1.605  -1.012 1.897  H11 EQY 38 
# 
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 
EQY F20 C19 SING N N 1  
EQY C18 C19 DOUB Y N 2  
EQY C18 C16 SING Y N 3  
EQY C19 C21 SING Y N 4  
EQY F17 C16 SING N N 5  
EQY C16 C15 DOUB Y N 6  
EQY C21 C14 DOUB Y N 7  
EQY C15 C14 SING Y N 8  
EQY C14 C13 SING N N 9  
EQY N11 C10 DOUB Y N 10 
EQY N11 N12 SING Y N 11 
EQY C13 N12 SING Y N 12 
EQY C13 C05 DOUB Y N 13 
EQY C10 N09 SING Y N 14 
EQY N12 C08 SING Y N 15 
EQY O04 C03 DOUB N N 16 
EQY N09 C08 DOUB Y N 17 
EQY C05 C03 SING N N 18 
EQY C05 C06 SING Y N 19 
EQY C03 O02 SING N N 20 
EQY C08 N07 SING Y N 21 
EQY O02 C01 SING N N 22 
EQY C06 N07 DOUB Y N 23 
EQY C06 C22 SING N N 24 
EQY C27 C22 DOUB Y N 25 
EQY C27 N26 SING Y N 26 
EQY C22 C23 SING Y N 27 
EQY N26 C25 DOUB Y N 28 
EQY C23 C24 DOUB Y N 29 
EQY C25 C24 SING Y N 30 
EQY C10 H1  SING N N 31 
EQY C23 H2  SING N N 32 
EQY C27 H3  SING N N 33 
EQY C25 H4  SING N N 34 
EQY C24 H5  SING N N 35 
EQY C01 H6  SING N N 36 
EQY C01 H7  SING N N 37 
EQY C01 H8  SING N N 38 
EQY C15 H9  SING N N 39 
EQY C18 H10 SING N N 40 
EQY C21 H11 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 
EQY SMILES           ACDLabs              12.01 "c2nc1nc(c(c(n1n2)c3cc(cc(c3)F)F)C(OC)=O)c4cccnc4"                                                                     
EQY InChI            InChI                1.03  "InChI=1S/C18H11F2N5O2/c1-27-17(26)14-15(10-3-2-4-21-8-10)24-18-22-9-23-25(18)16(14)11-5-12(19)7-13(20)6-11/h2-9H,1H3" 
EQY InChIKey         InChI                1.03  JAAYKECCYHKXSC-UHFFFAOYSA-N                                                                                            
EQY SMILES_CANONICAL CACTVS               3.385 "COC(=O)c1c(nc2ncnn2c1c3cc(F)cc(F)c3)c4cccnc4"                                                                         
EQY SMILES           CACTVS               3.385 "COC(=O)c1c(nc2ncnn2c1c3cc(F)cc(F)c3)c4cccnc4"                                                                         
EQY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COC(=O)c1c(nc2ncnn2c1c3cc(cc(c3)F)F)c4cccnc4"                                                                         
EQY SMILES           "OpenEye OEToolkits" 2.0.6 "COC(=O)c1c(nc2ncnn2c1c3cc(cc(c3)F)F)c4cccnc4"                                                                         
# 
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 
EQY "SYSTEMATIC NAME" ACDLabs              12.01 "methyl 7-(3,5-difluorophenyl)-5-(pyridin-3-yl)[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate"      
EQY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "methyl 7-[3,5-bis(fluoranyl)phenyl]-5-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
EQY "Create component" 2018-01-29 RCSB 
EQY "Initial release"  2018-05-30 RCSB 
# 
