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 #